(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C34H57N5O7S — CID 11342893

IUPAC(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C34H57N5O7S/c1-32(2,3)27(37-31(44)38-34(16-8-7-9-17-34)20-47(45,46)33(4,5)6)30(43)39-19-22-14-11-15-23(22)25(39)29(42)36-24(26(40)28(35)41)18-21-12-10-13-21/h21-25,27H,7-20H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23-,24?,25-,27+/m0/s1
InChIKeyKODNMWUYSRTSKX-FKYWCGQKSA-N
MW679.93 g/mol
LogP2.97
Rot. Bonds11

About (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 11342893) has the molecular formula C34H57N5O7S and a molecular weight of 679.93 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID11342893
Molecular FormulaC34H57N5O7S
Molecular Weight679.93 g/mol
Exact Mass679.40
IUPAC Name(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C34H57N5O7S/c1-32(2,3)27(37-31(44)38-34(16-8-7-9-17-34)20-47(45,46)33(4,5)6)30(43)39-19-22-14-11-15-23(22)25(39)29(42)36-24(26(40)28(35)41)18-21-12-10-13-21/h21-25,27H,7-20H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23-,24?,25-,27+/m0/s1
InChIKeyKODNMWUYSRTSKX-FKYWCGQKSA-N
XLogP2.97
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.93
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 11342893) is (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.
What is the InChIKey of (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is KODNMWUYSRTSKX-FKYWCGQKSA-N. The full InChI is InChI=1S/C34H57N5O7S/c1-32(2,3)27(37-31(44)38-34(16-8-7-9-17-34)20-47(45,46)33(4,5)6)30(43)39-19-22-14-11-15-23(22)25(39)29(42)36-24(26(40)28(35)41)18-21-12-10-13-21/h21-25,27H,7-20H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23-,24?,25-,27+/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 679.93 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 11342893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).