(2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C29H40N4O3 — CID 25218682

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N4O3/c1-20(30-5)26(34)32-25(29(2,3)4)28(36)33-18-12-17-23(33)19-31-27(35)24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,20,23-25,30H,12,17-19H2,1-5H3,(H,31,35)(H,32,34)/t20-,23-,25+/m0/s1
InChIKeyPUCIIZPAQVRBTQ-GRYUFTJMSA-N
MW492.66 g/mol
LogP3.06
Rot. Bonds9

About (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 25218682) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID25218682
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N4O3/c1-20(30-5)26(34)32-25(29(2,3)4)28(36)33-18-12-17-23(33)19-31-27(35)24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,20,23-25,30H,12,17-19H2,1-5H3,(H,31,35)(H,32,34)/t20-,23-,25+/m0/s1
InChIKeyPUCIIZPAQVRBTQ-GRYUFTJMSA-N
XLogP3.06
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 25218682) is (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is PUCIIZPAQVRBTQ-GRYUFTJMSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-20(30-5)26(34)32-25(29(2,3)4)28(36)33-18-12-17-23(33)19-31-27(35)24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,20,23-25,30H,12,17-19H2,1-5H3,(H,31,35)(H,32,34)/t20-,23-,25+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 492.66 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25218682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).