(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide

C38H49N5O5S — CID 162656597

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCS)C(C)(C)C
InChIInChI=1S/C38H49N5O5S/c1-25(39-5)34(44)42-33(38(2,3)4)37(47)43-24-30(48-29-14-10-7-11-15-29)23-32(43)36(46)41-31(35(45)40-20-21-49)22-26-16-18-28(19-17-26)27-12-8-6-9-13-27/h6-19,25,30-33,39,49H,20-24H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)/t25-,30-,31-,32-,33+/m0/s1
InChIKeyATAAVQVIDDPTBH-RZZNKBPGSA-N
MW687.91 g/mol
LogP3.61
Rot. Bonds14

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 162656597) has the molecular formula C38H49N5O5S and a molecular weight of 687.91 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID162656597
Molecular FormulaC38H49N5O5S
Molecular Weight687.91 g/mol
Exact Mass687.35
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCS)C(C)(C)C
InChIInChI=1S/C38H49N5O5S/c1-25(39-5)34(44)42-33(38(2,3)4)37(47)43-24-30(48-29-14-10-7-11-15-29)23-32(43)36(46)41-31(35(45)40-20-21-49)22-26-16-18-28(19-17-26)27-12-8-6-9-13-27/h6-19,25,30-33,39,49H,20-24H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)/t25-,30-,31-,32-,33+/m0/s1
InChIKeyATAAVQVIDDPTBH-RZZNKBPGSA-N
XLogP3.61
TPSA128.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.91
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide (CID 162656597) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-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)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCS)C(C)(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is ATAAVQVIDDPTBH-RZZNKBPGSA-N. The full InChI is InChI=1S/C38H49N5O5S/c1-25(39-5)34(44)42-33(38(2,3)4)37(47)43-24-30(48-29-14-10-7-11-15-29)23-32(43)36(46)41-31(35(45)40-20-21-49)22-26-16-18-28(19-17-26)27-12-8-6-9-13-27/h6-19,25,30-33,39,49H,20-24H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)/t25-,30-,31-,32-,33+/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 687.91 g/mol, XLogP of 3.61, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-oxo-3-(4-phenylphenyl)-1-(2-sulfanylethylamino)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162656597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).