(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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

C37H60N6O7S — CID 58793633

IUPAC(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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](CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C37H60N6O7S/c1-9-11-20-28(32(44)34(46)38-21-10-2)39-33(45)31-27-19-15-18-26(27)22-43(31)35(47)30(25-16-13-12-14-17-25)41-36(48)40-29(37(5,6)7)23-42(8)51(49,50)24(3)4/h1,10,24-31H,2,11-23H2,3-8H3,(H,38,46)(H,39,45)(H2,40,41,48)/t26-,27-,28?,29+,30-,31-/m0/s1
InChIKeyQKFNBLBSMCXERL-QZWHFUIHSA-N
MW732.99 g/mol
LogP2.72
Rot. Bonds16

About (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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 58793633) has the molecular formula C37H60N6O7S and a molecular weight of 732.99 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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 CID58793633
Molecular FormulaC37H60N6O7S
Molecular Weight732.99 g/mol
Exact Mass732.42
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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](CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C37H60N6O7S/c1-9-11-20-28(32(44)34(46)38-21-10-2)39-33(45)31-27-19-15-18-26(27)22-43(31)35(47)30(25-16-13-12-14-17-25)41-36(48)40-29(37(5,6)7)23-42(8)51(49,50)24(3)4/h1,10,24-31H,2,11-23H2,3-8H3,(H,38,46)(H,39,45)(H2,40,41,48)/t26-,27-,28?,29+,30-,31-/m0/s1
InChIKeyQKFNBLBSMCXERL-QZWHFUIHSA-N
XLogP2.72
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.99
LogP ≤ 52.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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 58793633) is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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](CN(C)S(=O)(=O)C(C)C)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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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 QKFNBLBSMCXERL-QZWHFUIHSA-N. The full InChI is InChI=1S/C37H60N6O7S/c1-9-11-20-28(32(44)34(46)38-21-10-2)39-33(45)31-27-19-15-18-26(27)22-43(31)35(47)30(25-16-13-12-14-17-25)41-36(48)40-29(37(5,6)7)23-42(8)51(49,50)24(3)4/h1,10,24-31H,2,11-23H2,3-8H3,(H,38,46)(H,39,45)(H2,40,41,48)/t26-,27-,28?,29+,30-,31-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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 732.99 g/mol, XLogP of 2.72, 16 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)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-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 58793633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).