(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide

C176H244N28O36 — CID 169427136

IUPAC(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
SMILESCCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/2C45H63N7O9.2C43H59N7O9/c2*1-7-15-34(39(54)41(56)46-26-36(53)48-37(42(57)50(4)5)30-17-10-8-11-18-30)47-40(55)35-25-33-28-52(35)43(58)38(31-19-12-9-13-20-31)49-44(59)51(6)27-29-16-14-21-32(24-29)60-23-22-45(2,3)61-33;2*1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h2*8,10-11,14,16-18,21,24,31,33-35,37-38H,7,9,12-13,15,19-20,22-23,25-28H2,1-6H3,(H,46,56)(H,47,55)(H,48,53)(H,49,59);2*6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t33-,34+,35+,37+,38+;33-,34-,35+,37+,38+;32-,33+,34+,36+,37+;32-,33-,34+,36+,37+/m1111/s1
InChIKeyLNIALGCAHAPMIY-YUDZIKSESA-N
MW3328.05 g/mol
LogP11.40
Rot. Bonds48

About (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide

(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide (PubChem CID 169427136) has the molecular formula C176H244N28O36 and a molecular weight of 3328.05 g/mol. Its IUPAC name is (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide.

Molecular Properties

Compound Name(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
PubChem CID169427136
Molecular FormulaC176H244N28O36
Molecular Weight3328.05 g/mol
Exact Mass3325.81
IUPAC Name(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
SMILESCCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/2C45H63N7O9.2C43H59N7O9/c2*1-7-15-34(39(54)41(56)46-26-36(53)48-37(42(57)50(4)5)30-17-10-8-11-18-30)47-40(55)35-25-33-28-52(35)43(58)38(31-19-12-9-13-20-31)49-44(59)51(6)27-29-16-14-21-32(24-29)60-23-22-45(2,3)61-33;2*1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h2*8,10-11,14,16-18,21,24,31,33-35,37-38H,7,9,12-13,15,19-20,22-23,25-28H2,1-6H3,(H,46,56)(H,47,55)(H,48,53)(H,49,59);2*6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t33-,34+,35+,37+,38+;33-,34-,35+,37+,38+;32-,33+,34+,36+,37+;32-,33-,34+,36+,37+/m1111/s1
InChIKeyLNIALGCAHAPMIY-YUDZIKSESA-N
XLogP11.40
TPSA783.16 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003328.05
LogP ≤ 511.40
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Analyze (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide with MolForge

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Related Compounds

(7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
CID 15966767
(6R,8S,11R)-11-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide
CID 15976368
(7R,9S,12S)-N-(1-amino-1,2-dioxoheptan-3-yl)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-N-(1-amino-1,2-dioxohept-6-en-3-yl)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 159363691
(7R,9S,12S)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 59907008
(7R,9S,12S)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,6,11,14-tetraoxo-2-oxa-6λ6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 11686521
(7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 11614725
(7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 11672192
tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane
CID 159899320
(7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 59906939
bis((7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide);2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 161342758
tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 59907070
(8S,10R)-N-(1-amino-1,2-dioxohexan-3-yl)-5-cyclohexyl-12,12-dimethyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide
CID 58766414

Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?
The IUPAC name of (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide (CID 169427136) is (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide.
What is the SMILES notation for (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?
The canonical SMILES for (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide is CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?
The InChIKey is LNIALGCAHAPMIY-YUDZIKSESA-N. The full InChI is InChI=1S/2C45H63N7O9.2C43H59N7O9/c2*1-7-15-34(39(54)41(56)46-26-36(53)48-37(42(57)50(4)5)30-17-10-8-11-18-30)47-40(55)35-25-33-28-52(35)43(58)38(31-19-12-9-13-20-31)49-44(59)51(6)27-29-16-14-21-32(24-29)60-23-22-45(2,3)61-33;2*1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h2*8,10-11,14,16-18,21,24,31,33-35,37-38H,7,9,12-13,15,19-20,22-23,25-28H2,1-6H3,(H,46,56)(H,47,55)(H,48,53)(H,49,59);2*6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t33-,34+,35+,37+,38+;33-,34-,35+,37+,38+;32-,33+,34+,36+,37+;32-,33-,34+,36+,37+/m1111/s1.
What are the key properties of (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?
(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide has a molecular weight of 3328.05 g/mol, XLogP of 11.40, 48 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide is sourced from PubChem (CID 169427136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).