(2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C35H41N5O5 — CID 46879114

IUPAC(2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C35H41N5O5/c1-22(2)30(34(44)37-23(3)35(45)40-20-10-15-29(40)31(36)41)39-33(43)28(21-24-11-6-4-7-12-24)38-32(42)27-18-16-26(17-19-27)25-13-8-5-9-14-25/h4-9,11-14,16-19,22-23,28-30H,10,15,20-21H2,1-3H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t23-,28-,29+,30+/m1/s1
InChIKeyVLAGXIPUVMYMFE-HYPLZALKSA-N
MW611.74 g/mol
LogP2.82
Rot. Bonds12

About (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 46879114) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID46879114
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C35H41N5O5/c1-22(2)30(34(44)37-23(3)35(45)40-20-10-15-29(40)31(36)41)39-33(43)28(21-24-11-6-4-7-12-24)38-32(42)27-18-16-26(17-19-27)25-13-8-5-9-14-25/h4-9,11-14,16-19,22-23,28-30H,10,15,20-21H2,1-3H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t23-,28-,29+,30+/m1/s1
InChIKeyVLAGXIPUVMYMFE-HYPLZALKSA-N
XLogP2.82
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 46879114) is (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VLAGXIPUVMYMFE-HYPLZALKSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-22(2)30(34(44)37-23(3)35(45)40-20-10-15-29(40)31(36)41)39-33(43)28(21-24-11-6-4-7-12-24)38-32(42)27-18-16-26(17-19-27)25-13-8-5-9-14-25/h4-9,11-14,16-19,22-23,28-30H,10,15,20-21H2,1-3H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t23-,28-,29+,30+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 611.74 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46879114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).