(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

C25H40N4O4 — CID 70331424

IUPAC(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H40N4O4/c1-5-6-17(19(30)22(32)27-14-7-8-14)28-21(31)18-15-9-10-25(11-12-25)16(15)13-29(18)23(33)20(26)24(2,3)4/h14-18,20H,5-13,26H2,1-4H3,(H,27,32)(H,28,31)/t15-,16-,17?,18-,20+/m0/s1
InChIKeyWHGNMLSIQQOOCG-OAQMNZSCSA-N
MW460.62 g/mol
LogP1.51
Rot. Bonds8

About (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (PubChem CID 70331424) 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-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
PubChem CID70331424
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H40N4O4/c1-5-6-17(19(30)22(32)27-14-7-8-14)28-21(31)18-15-9-10-25(11-12-25)16(15)13-29(18)23(33)20(26)24(2,3)4/h14-18,20H,5-13,26H2,1-4H3,(H,27,32)(H,28,31)/t15-,16-,17?,18-,20+/m0/s1
InChIKeyWHGNMLSIQQOOCG-OAQMNZSCSA-N
XLogP1.51
TPSA121.60 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 ≤ 51.51
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-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 11169954
(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
(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 162552873
(3S,3aS,6aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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 158269523
(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)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70319964
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 59677920
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 71178308
(3S,3aS,6aS)-2-[(2S)-2-cyclohexyl-2-[[1-(2,2-dimethylpropylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-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 143350989
3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123573293
(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
CID 58973568
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766937

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?
The IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (CID 70331424) is (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is CCCC(NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?
The InChIKey is WHGNMLSIQQOOCG-OAQMNZSCSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-5-6-17(19(30)22(32)27-14-7-8-14)28-21(31)18-15-9-10-25(11-12-25)16(15)13-29(18)23(33)20(26)24(2,3)4/h14-18,20H,5-13,26H2,1-4H3,(H,27,32)(H,28,31)/t15-,16-,17?,18-,20+/m0/s1.
What are the key properties of (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?
(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 1.51, 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-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 70331424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).