(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide

C158H226N24O28S2 — CID 157274460

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 157274460) has the molecular formula C158H226N24O28S2 and a molecular weight of 2973.82 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 157274460
• Molecular Formula: C158H226N24O28S2
• Molecular Weight: 2973.82 g/mol
• Exact Mass: 2971.64
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H](C)[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(C)(C)C)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CC2=C(C=CC2)S1(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C41H54N6O7.C40H54N6O7.C39H56N6O7S.C38H62N6O7S/c1-6-8-21-30(34(48)36(50)42-22-7-2)43-35(49)33-27-20-14-17-26(27)23-46(33)39(53)32(25-15-10-9-11-16-25)45-40(54)44-31(41(3,4)5)24-47-37(51)28-18-12-13-19-29(28)38(47)52;1-8-10-20-29(33(47)35(49)41-21-9-2)42-34(48)32-25(4)24(3)22-45(32)38(52)31(26-16-12-11-13-17-26)44-39(53)43-30(40(5,6)7)23-46-36(50)27-18-14-15-19-28(27)37(46)51;1-6-8-19-29(34(46)36(48)40-21-7-2)41-35(47)33-28-18-12-16-26(28)23-45(33)37(49)32(25-14-10-9-11-15-25)43-38(50)42-31(39(3,4)5)24-44-22-27-17-13-20-30(27)53(44,51)52;1-10-12-21-28(32(45)34(47)39-22-11-2)40-33(46)31-27-20-16-19-26(27)23-44(31)35(48)30(25-17-14-13-15-18-25)42-36(49)41-29(37(3,4)5)24-43(9)52(50,51)38(6,7)8/h1,7,12-13,18-19,25-27,30-33H,2,8-11,14-17,20-24H2,3-5H3,(H,42,50)(H,43,49)(H2,44,45,54);1,9,14-15,18-19,24-26,29-32H,2,10-13,16-17,20-23H2,3-7H3,(H,41,49)(H,42,48)(H2,43,44,53);1,7,13,20,25-26,28-29,31-33H,2,8-12,14-19,21-24H2,3-5H3,(H,40,48)(H,41,47)(H2,42,43,50);1,11,25-31H,2,12-24H2,3-9H3,(H,39,47)(H,40,46)(H2,41,42,49)/t26-,27-,30?,31+,32-,33-;24-,25-,29?,30+,31-,32-;26-,28-,29?,31+,32-,33-;26-,27-,28?,29+,30-,31-/m0000/s1
• InChIKey: AYXSLLOHOJGUDT-VBQGKYKTSA-N
• XLogP: 12.55
• TPSA: 696.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2973.82
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide (CID 157274460) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H](C)[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(C)(C)C)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CC2=C(C=CC2)S1(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?

The InChIKey is AYXSLLOHOJGUDT-VBQGKYKTSA-N. The full InChI is InChI=1S/C41H54N6O7.C40H54N6O7.C39H56N6O7S.C38H62N6O7S/c1-6-8-21-30(34(48)36(50)42-22-7-2)43-35(49)33-27-20-14-17-26(27)23-46(33)39(53)32(25-15-10-9-11-16-25)45-40(54)44-31(41(3,4)5)24-47-37(51)28-18-12-13-19-29(28)38(47)52;1-8-10-20-29(33(47)35(49)41-21-9-2)42-34(48)32-25(4)24(3)22-45(32)38(52)31(26-16-12-11-13-17-26)44-39(53)43-30(40(5,6)7)23-46-36(50)27-18-14-15-19-28(27)37(46)51;1-6-8-19-29(34(46)36(48)40-21-7-2)41-35(47)33-28-18-12-16-26(28)23-45(33)37(49)32(25-14-10-9-11-15-25)43-38(50)42-31(39(3,4)5)24-44-22-27-17-13-20-30(27)53(44,51)52;1-10-12-21-28(32(45)34(47)39-22-11-2)40-33(46)31-27-20-16-19-26(27)23-44(31)35(48)30(25-17-14-13-15-18-25)42-36(49)41-29(37(3,4)5)24-43(9)52(50,51)38(6,7)8/h1,7,12-13,18-19,25-27,30-33H,2,8-11,14-17,20-24H2,3-5H3,(H,42,50)(H,43,49)(H2,44,45,54);1,9,14-15,18-19,24-26,29-32H,2,10-13,16-17,20-23H2,3-7H3,(H,41,49)(H,42,48)(H2,43,44,53);1,7,13,20,25-26,28-29,31-33H,2,8-12,14-19,21-24H2,3-5H3,(H,40,48)(H,41,47)(H2,42,43,50);1,11,25-31H,2,12-24H2,3-9H3,(H,39,47)(H,40,46)(H2,41,42,49)/t26-,27-,30?,31+,32-,33-;24-,25-,29?,30+,31-,32-;26-,28-,29?,31+,32-,33-;26-,27-,28?,29+,30-,31-/m0000/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 2973.82 g/mol, XLogP of 12.55, 57 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 157274460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).