(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

C39H56N6O7S — CID 58771827

IUPAC(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
SMILESC#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
InChIInChI=1S/C39H56N6O7S/c1-6-8-19-29(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/h1,7,13,20,25-26,28-29,31-33H,2,8-12,14-19,21-24H2,3-5H3,(H,40,48)(H,41,47)(H2,42,43,50)/t26-,28-,29?,31+,32-,33-/m0/s1
InChIKeyJXGNTNKCSOZZET-NUTWKHBISA-N
MW752.98 g/mol
LogP2.91
Rot. Bonds14

About (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-(1,1-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 (PubChem CID 58771827) has the molecular formula C39H56N6O7S and a molecular weight of 752.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58771827
Molecular FormulaC39H56N6O7S
Molecular Weight752.98 g/mol
Exact Mass752.39
IUPAC Name(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
SMILESC#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
InChIInChI=1S/C39H56N6O7S/c1-6-8-19-29(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/h1,7,13,20,25-26,28-29,31-33H,2,8-12,14-19,21-24H2,3-5H3,(H,40,48)(H,41,47)(H2,42,43,50)/t26-,28-,29?,31+,32-,33-/m0/s1
InChIKeyJXGNTNKCSOZZET-NUTWKHBISA-N
XLogP2.91
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.98
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 58771827) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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-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?
The InChIKey is JXGNTNKCSOZZET-NUTWKHBISA-N. The full InChI is InChI=1S/C39H56N6O7S/c1-6-8-19-29(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/h1,7,13,20,25-26,28-29,31-33H,2,8-12,14-19,21-24H2,3-5H3,(H,40,48)(H,41,47)(H2,42,43,50)/t26-,28-,29?,31+,32-,33-/m0/s1.
What are the key properties of (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-(1,1-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 has a molecular weight of 752.98 g/mol, XLogP of 2.91, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58771827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).