(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C25H40N4O4 — CID 70316526

IUPAC(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC1(C)CC[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](N)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C25H40N4O4/c1-25(2)11-10-16-17(25)13-29(24(33)19(26)15-6-4-3-5-7-15)20(16)23(32)28-18(12-14-8-9-14)21(30)22(27)31/h14-20H,3-13,26H2,1-2H3,(H2,27,31)(H,28,32)/t16-,17-,18?,19-,20-/m0/s1
InChIKeyQFQBIBBXEZECKJ-NDZPQQBLSA-N
MW460.62 g/mol
LogP1.50
Rot. Bonds8

About (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70316526) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID70316526
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC1(C)CC[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](N)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C25H40N4O4/c1-25(2)11-10-16-17(25)13-29(24(33)19(26)15-6-4-3-5-7-15)20(16)23(32)28-18(12-14-8-9-14)21(30)22(27)31/h14-20H,3-13,26H2,1-2H3,(H2,27,31)(H,28,32)/t16-,17-,18?,19-,20-/m0/s1
InChIKeyQFQBIBBXEZECKJ-NDZPQQBLSA-N
XLogP1.50
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 70331813
(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70320725
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705594
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21017165
(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70319964
tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58987171
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 59677809
(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70331785
(2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21016324
cyclohexyl N-[(1S)-2-[(1R,2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58751017
[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58908778
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908628

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 70316526) is (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CC1(C)CC[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](N)C3CCCCC3)C[C@@H]21.
What is the InChIKey of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is QFQBIBBXEZECKJ-NDZPQQBLSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-25(2)11-10-16-17(25)13-29(24(33)19(26)15-6-4-3-5-7-15)20(16)23(32)28-18(12-14-8-9-14)21(30)22(27)31/h14-20H,3-13,26H2,1-2H3,(H2,27,31)(H,28,32)/t16-,17-,18?,19-,20-/m0/s1.
What are the key properties of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70316526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).