(2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide

C34H42N4O4 — CID 71770414

IUPAC(2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H42N4O4/c1-23(35-5)31(39)37-30(34(2,3)4)33(41)38-22-27(42-26-19-13-8-14-20-26)21-28(38)32(40)36-29(24-15-9-6-10-16-24)25-17-11-7-12-18-25/h6-20,23,27-30,35H,21-22H2,1-5H3,(H,36,40)(H,37,39)/t23-,27+,28-,30+/m0/s1
InChIKeyVDVRMBHUQSNCGW-HNJXHNCJSA-N
MW570.73 g/mol
LogP4.08
Rot. Bonds10

About (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 71770414) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID71770414
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name(2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H42N4O4/c1-23(35-5)31(39)37-30(34(2,3)4)33(41)38-22-27(42-26-19-13-8-14-20-26)21-28(38)32(40)36-29(24-15-9-6-10-16-24)25-17-11-7-12-18-25/h6-20,23,27-30,35H,21-22H2,1-5H3,(H,36,40)(H,37,39)/t23-,27+,28-,30+/m0/s1
InChIKeyVDVRMBHUQSNCGW-HNJXHNCJSA-N
XLogP4.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide (CID 71770414) is (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is VDVRMBHUQSNCGW-HNJXHNCJSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-23(35-5)31(39)37-30(34(2,3)4)33(41)38-22-27(42-26-19-13-8-14-20-26)21-28(38)32(40)36-29(24-15-9-6-10-16-24)25-17-11-7-12-18-25/h6-20,23,27-30,35H,21-22H2,1-5H3,(H,36,40)(H,37,39)/t23-,27+,28-,30+/m0/s1.
What are the key properties of (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide?
(2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 570.73 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzhydryl-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71770414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).