(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C24H36N4O3 — CID 11166263

IUPAC(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C
InChIInChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-8-11-19(28)22(30)26-18-13-12-16-9-6-7-10-17(16)18/h6-7,9-10,15,18-20,25H,8,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,18+,19-,20+/m0/s1
InChIKeyOINZSHMABRPILQ-JOCLIGHLSA-N
MW428.58 g/mol
LogP1.92
Rot. Bonds6

About (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 11166263) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID11166263
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C
InChIInChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-8-11-19(28)22(30)26-18-13-12-16-9-6-7-10-17(16)18/h6-7,9-10,15,18-20,25H,8,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,18+,19-,20+/m0/s1
InChIKeyOINZSHMABRPILQ-JOCLIGHLSA-N
XLogP1.92
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 11166263) is (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OINZSHMABRPILQ-JOCLIGHLSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-8-11-19(28)22(30)26-18-13-12-16-9-6-7-10-17(16)18/h6-7,9-10,15,18-20,25H,8,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,18+,19-,20+/m0/s1.
What are the key properties of (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11166263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).