(7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide

C166H225N25O38S2 — CID 159814617

About (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide

(7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide (PubChem CID 159814617) has the molecular formula C166H225N25O38S2 and a molecular weight of 3242.90 g/mol. Its IUPAC name is (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide.

Molecular Properties

• Compound Name: (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide
• PubChem CID: 159814617
• Molecular Formula: C166H225N25O38S2
• Molecular Weight: 3242.90 g/mol
• Exact Mass: 3240.59
• IUPAC Name: (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)c1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCOCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CSCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C48H61N7O10S.C40H54N6O9S.C40H54N6O9.C38H56N6O10/c1-4-16-38(44(58)46(60)49-30-41(57)52-42(47(61)53(2)3)33-18-8-5-9-19-33)50-45(59)39-29-35-31-54(39)48(62)43(34-20-10-6-11-21-34)51-40(56)28-32-17-14-22-36(27-32)65-26-15-25-55(35)66(63,64)37-23-12-7-13-24-37;1-40(2,3)35-39(53)46-24-28(55-18-11-17-54-27-15-10-12-25(20-27)21-31(47)44-35)22-30(46)36(50)42-29(16-19-56-6)34(49)37(51)41-23-32(48)43-33(38(52)45(4)5)26-13-8-7-9-14-26;1-7-14-29(33(48)37(51)41-23-31(47)43-32(38(52)45(5)6)25-15-9-8-10-16-25)42-36(50)30-22-28-24-46(30)39(53)34(40(2,3)4)44-35(49)26-17-13-18-27(21-26)54-19-11-12-20-55-28;1-4-13-28(33(46)35(48)39-23-30(45)41-31(36(49)43(2)3)25-14-7-5-8-15-25)40-34(47)29-22-27-24-44(29)37(50)32(26-16-9-6-10-17-26)42-38(51)54-21-12-19-52-18-11-20-53-27/h5,7-9,12-14,17-19,22-24,27,34-35,38-39,42-43H,4,6,10-11,15-16,20-21,25-26,28-31H2,1-3H3,(H,49,60)(H,50,59)(H,51,56)(H,52,57);7-10,12-15,20,28-30,33,35H,11,16-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47);8-10,13,15-18,21,28-30,32,34H,7,11-12,14,19-20,22-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,47)(H,44,49);5,7-8,14-15,26-29,31-32H,4,6,9-13,16-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t35-,38?,39+,42+,43+;28-,29?,30+,33+,35-;28-,29?,30+,32+,34-;27-,28?,29+,31+,32+/m1111/s1
• InChIKey: NLLMAZBUHXRAAU-ANARWWNJSA-N
• XLogP: 7.33
• TPSA: 807.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3242.90
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

The IUPAC name of (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide (CID 159814617) is (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide.

What is the SMILES notation for (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

The canonical SMILES for (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)c1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCCOCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CSCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)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)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

The InChIKey is NLLMAZBUHXRAAU-ANARWWNJSA-N. The full InChI is InChI=1S/C48H61N7O10S.C40H54N6O9S.C40H54N6O9.C38H56N6O10/c1-4-16-38(44(58)46(60)49-30-41(57)52-42(47(61)53(2)3)33-18-8-5-9-19-33)50-45(59)39-29-35-31-54(39)48(62)43(34-20-10-6-11-21-34)51-40(56)28-32-17-14-22-36(27-32)65-26-15-25-55(35)66(63,64)37-23-12-7-13-24-37;1-40(2,3)35-39(53)46-24-28(55-18-11-17-54-27-15-10-12-25(20-27)21-31(47)44-35)22-30(46)36(50)42-29(16-19-56-6)34(49)37(51)41-23-32(48)43-33(38(52)45(4)5)26-13-8-7-9-14-26;1-7-14-29(33(48)37(51)41-23-31(47)43-32(38(52)45(5)6)25-15-9-8-10-16-25)42-36(50)30-22-28-24-46(30)39(53)34(40(2,3)4)44-35(49)26-17-13-18-27(21-26)54-19-11-12-20-55-28;1-4-13-28(33(46)35(48)39-23-30(45)41-31(36(49)43(2)3)25-14-7-5-8-15-25)40-34(47)29-22-27-24-44(29)37(50)32(26-16-9-6-10-17-26)42-38(51)54-21-12-19-52-18-11-20-53-27/h5,7-9,12-14,17-19,22-24,27,34-35,38-39,42-43H,4,6,10-11,15-16,20-21,25-26,28-31H2,1-3H3,(H,49,60)(H,50,59)(H,51,56)(H,52,57);7-10,12-15,20,28-30,33,35H,11,16-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47);8-10,13,15-18,21,28-30,32,34H,7,11-12,14,19-20,22-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,47)(H,44,49);5,7-8,14-15,26-29,31-32H,4,6,9-13,16-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t35-,38?,39+,42+,43+;28-,29?,30+,33+,35-;28-,29?,30+,32+,34-;27-,28?,29+,31+,32+/m1111/s1.

What are the key properties of (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide?

(7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide has a molecular weight of 3242.90 g/mol, XLogP of 7.33, 49 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,12S)-6-(benzenesulfonyl)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6,10,13-triazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(4S,7S,9R)-4-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-10,15-dioxa-3,6-diazatricyclo[14.3.1.16,9]henicosa-1(20),16,18-triene-7-carboxamide;(7R,9S,12S)-12-tert-butyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1,2-dioxopentan-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;(3S,15R,17S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-6,10,14-trioxa-1,4-diazabicyclo[13.2.1]octadecane-17-carboxamide is sourced from PubChem (CID 159814617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).