1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C29H41N3O5 — CID 121254912

IUPAC1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCCCC1)C(=O)N1C(C(=O)O)CC2CCCC21
InChIInChI=1S/C29H41N3O5/c1-29(2,3)24(27(35)32-21-16-10-15-20(21)17-22(32)28(36)37)31-26(34)23(18-11-6-4-7-12-18)30-25(33)19-13-8-5-9-14-19/h5,8-9,13-14,18,20-24H,4,6-7,10-12,15-17H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t20?,21?,22?,23-,24+/m0/s1
InChIKeyOKDOGUAYJZOZMG-QGOPKKHISA-N
MW511.66 g/mol
LogP3.75
Rot. Bonds7

About 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 121254912) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID121254912
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCCCC1)C(=O)N1C(C(=O)O)CC2CCCC21
InChIInChI=1S/C29H41N3O5/c1-29(2,3)24(27(35)32-21-16-10-15-20(21)17-22(32)28(36)37)31-26(34)23(18-11-6-4-7-12-18)30-25(33)19-13-8-5-9-14-19/h5,8-9,13-14,18,20-24H,4,6-7,10-12,15-17H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t20?,21?,22?,23-,24+/m0/s1
InChIKeyOKDOGUAYJZOZMG-QGOPKKHISA-N
XLogP3.75
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 121254912) is 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C1CCCCC1)C(=O)N1C(C(=O)O)CC2CCCC21.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is OKDOGUAYJZOZMG-QGOPKKHISA-N. The full InChI is InChI=1S/C29H41N3O5/c1-29(2,3)24(27(35)32-21-16-10-15-20(21)17-22(32)28(36)37)31-26(34)23(18-11-6-4-7-12-18)30-25(33)19-13-8-5-9-14-19/h5,8-9,13-14,18,20-24H,4,6-7,10-12,15-17H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t20?,21?,22?,23-,24+/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 511.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-benzamido-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 121254912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).