bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C163H237Cl2N23O27 — CID 158028682

IUPACbis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1CCC[C@@H]1C)C1Cc3ccccc3C1)C2(C)C.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)NC
InChIInChI=1S/C35H49N5O5.C35H48N4O6.2C32H51N5O5.C29H38Cl2N4O6/c1-8-10-16-25(29(41)31(43)36-17-11-9-2)37-30(42)28-26-24(35(26,6)7)20-40(28)32(44)27(38-33(45)39-34(3,4)5)23-18-21-14-12-13-15-22(21)19-23;1-6-11-25(30(40)32(42)36-16-7-2)37-31(41)29-27-24(35(27,4)5)19-39(29)33(43)28(23-17-21-13-8-9-14-22(21)18-23)38-34(44)45-26-15-10-12-20(26)3;2*1-8-10-17-22(26(38)28(40)33-18-11-9-2)34-27(39)25-23-21(32(23,6)7)19-37(25)29(41)24(20-15-13-12-14-16-20)35-30(42)36-31(3,4)5;1-6-9-19(23(36)25(38)32-5)33-24(37)22-20-18(29(20,30)31)14-35(22)26(39)21(34-27(40)41-28(2,3)4)17-12-15-10-7-8-11-16(15)13-17/h8-9,12-15,23-28H,1-2,10-11,16-20H2,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45);7-9,13-14,20,23-29H,2,6,10-12,15-19H2,1,3-5H3,(H,36,42)(H,37,41)(H,38,44);2*8-9,20-25H,1-2,10-19H2,3-7H3,(H,33,40)(H,34,39)(H2,35,36,42);7-8,10-11,17-22H,6,9,12-14H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25?,26-,27-,28-;20-,24-,25?,26-,27-,28-,29-;2*21-,22-,23-,24-,25-;18-,19-,20-,21-,22-/m00000/s1
InChIKeyFGXKPGWMHLLTEI-IALRGMCMSA-N
MW3021.73 g/mol
LogP15.37
Rot. Bonds60

About bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 158028682) has the molecular formula C163H237Cl2N23O27 and a molecular weight of 3021.73 g/mol. Its IUPAC name is bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID158028682
Molecular FormulaC163H237Cl2N23O27
Molecular Weight3021.73 g/mol
Exact Mass3018.73
IUPAC Namebis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1CCC[C@@H]1C)C1Cc3ccccc3C1)C2(C)C.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)NC
InChIInChI=1S/C35H49N5O5.C35H48N4O6.2C32H51N5O5.C29H38Cl2N4O6/c1-8-10-16-25(29(41)31(43)36-17-11-9-2)37-30(42)28-26-24(35(26,6)7)20-40(28)32(44)27(38-33(45)39-34(3,4)5)23-18-21-14-12-13-15-22(21)19-23;1-6-11-25(30(40)32(42)36-16-7-2)37-31(41)29-27-24(35(27,4)5)19-39(29)33(43)28(23-17-21-13-8-9-14-22(21)18-23)38-34(44)45-26-15-10-12-20(26)3;2*1-8-10-17-22(26(38)28(40)33-18-11-9-2)34-27(39)25-23-21(32(23,6)7)19-37(25)29(41)24(20-15-13-12-14-16-20)35-30(42)36-31(3,4)5;1-6-9-19(23(36)25(38)32-5)33-24(37)22-20-18(29(20,30)31)14-35(22)26(39)21(34-27(40)41-28(2,3)4)17-12-15-10-7-8-11-16(15)13-17/h8-9,12-15,23-28H,1-2,10-11,16-20H2,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45);7-9,13-14,20,23-29H,2,6,10-12,15-19H2,1,3-5H3,(H,36,42)(H,37,41)(H,38,44);2*8-9,20-25H,1-2,10-19H2,3-7H3,(H,33,40)(H,34,39)(H2,35,36,42);7-8,10-11,17-22H,6,9,12-14H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25?,26-,27-,28-;20-,24-,25?,26-,27-,28-,29-;2*21-,22-,23-,24-,25-;18-,19-,20-,21-,22-/m00000/s1
InChIKeyFGXKPGWMHLLTEI-IALRGMCMSA-N
XLogP15.37
TPSA677.95 Ų
H-Bond Donors18
H-Bond Acceptors27
Rotatable Bonds60
Heavy Atoms215
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003021.73
LogP ≤ 515.37
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1027

Analyze bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 158028682) is bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1CCC[C@@H]1C)C1Cc3ccccc3C1)C2(C)C.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)NC.
What is the InChIKey of bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is FGXKPGWMHLLTEI-IALRGMCMSA-N. The full InChI is InChI=1S/C35H49N5O5.C35H48N4O6.2C32H51N5O5.C29H38Cl2N4O6/c1-8-10-16-25(29(41)31(43)36-17-11-9-2)37-30(42)28-26-24(35(26,6)7)20-40(28)32(44)27(38-33(45)39-34(3,4)5)23-18-21-14-12-13-15-22(21)19-23;1-6-11-25(30(40)32(42)36-16-7-2)37-31(41)29-27-24(35(27,4)5)19-39(29)33(43)28(23-17-21-13-8-9-14-22(21)18-23)38-34(44)45-26-15-10-12-20(26)3;2*1-8-10-17-22(26(38)28(40)33-18-11-9-2)34-27(39)25-23-21(32(23,6)7)19-37(25)29(41)24(20-15-13-12-14-16-20)35-30(42)36-31(3,4)5;1-6-9-19(23(36)25(38)32-5)33-24(37)22-20-18(29(20,30)31)14-35(22)26(39)21(34-27(40)41-28(2,3)4)17-12-15-10-7-8-11-16(15)13-17/h8-9,12-15,23-28H,1-2,10-11,16-20H2,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45);7-9,13-14,20,23-29H,2,6,10-12,15-19H2,1,3-5H3,(H,36,42)(H,37,41)(H,38,44);2*8-9,20-25H,1-2,10-19H2,3-7H3,(H,33,40)(H,34,39)(H2,35,36,42);7-8,10-11,17-22H,6,9,12-14H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25?,26-,27-,28-;20-,24-,25?,26-,27-,28-,29-;2*21-,22-,23-,24-,25-;18-,19-,20-,21-,22-/m00000/s1.
What are the key properties of bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 3021.73 g/mol, XLogP of 15.37, 60 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide);(1R,2S,5S)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[(3S)-1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;[(1S,2S)-2-methylcyclopentyl] N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 158028682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).