N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide

C30H40N4O3 — CID 59679716

IUPACN-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCC(NC(=O)c3ccccc3-c3ccccc3)C21)C(C)(C)C
InChIInChI=1S/C30H40N4O3/c1-19(31-5)27(35)33-26(30(2,3)4)29(37)34-18-17-21-15-16-24(25(21)34)32-28(36)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-14,19,21,24-26,31H,15-18H2,1-5H3,(H,32,36)(H,33,35)/t19-,21?,24?,25?,26+/m0/s1
InChIKeyYFTZQAUZKPRALE-STSMVXTLSA-N
MW504.68 g/mol
LogP3.60
Rot. Bonds7

About N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide

N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide (PubChem CID 59679716) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide
PubChem CID59679716
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC NameN-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCC(NC(=O)c3ccccc3-c3ccccc3)C21)C(C)(C)C
InChIInChI=1S/C30H40N4O3/c1-19(31-5)27(35)33-26(30(2,3)4)29(37)34-18-17-21-15-16-24(25(21)34)32-28(36)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-14,19,21,24-26,31H,15-18H2,1-5H3,(H,32,36)(H,33,35)/t19-,21?,24?,25?,26+/m0/s1
InChIKeyYFTZQAUZKPRALE-STSMVXTLSA-N
XLogP3.60
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide?
The IUPAC name of N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide (CID 59679716) is N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide.
What is the SMILES notation for N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide?
The canonical SMILES for N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCC(NC(=O)c3ccccc3-c3ccccc3)C21)C(C)(C)C.
What is the InChIKey of N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide?
The InChIKey is YFTZQAUZKPRALE-STSMVXTLSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19(31-5)27(35)33-26(30(2,3)4)29(37)34-18-17-21-15-16-24(25(21)34)32-28(36)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-14,19,21,24-26,31H,15-18H2,1-5H3,(H,32,36)(H,33,35)/t19-,21?,24?,25?,26+/m0/s1.
What are the key properties of N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide?
N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide has a molecular weight of 504.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide is sourced from PubChem (CID 59679716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).