(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide

C36H42N6O4 — CID 6539331

IUPAC(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C36H42N6O4/c1-24(2)34(42-33(44)18-17-29-21-38-23-40-29)36(46)41-30(19-25-9-5-3-6-10-25)32(43)22-39-31(35(37)45)20-26-13-15-28(16-14-26)27-11-7-4-8-12-27/h3-18,21,23-24,30-32,34,39,43H,19-20,22H2,1-2H3,(H2,37,45)(H,38,40)(H,41,46)(H,42,44)/b18-17+/t30-,31-,32-,34-/m0/s1
InChIKeyYFDZMWCWLDFBJN-UZOSDBDBSA-N
MW622.77 g/mol
LogP3.01
Rot. Bonds16

About (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide

(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide (PubChem CID 6539331) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
PubChem CID6539331
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C36H42N6O4/c1-24(2)34(42-33(44)18-17-29-21-38-23-40-29)36(46)41-30(19-25-9-5-3-6-10-25)32(43)22-39-31(35(37)45)20-26-13-15-28(16-14-26)27-11-7-4-8-12-27/h3-18,21,23-24,30-32,34,39,43H,19-20,22H2,1-2H3,(H2,37,45)(H,38,40)(H,41,46)(H,42,44)/b18-17+/t30-,31-,32-,34-/m0/s1
InChIKeyYFDZMWCWLDFBJN-UZOSDBDBSA-N
XLogP3.01
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide (CID 6539331) is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)/C=C/c1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
The InChIKey is YFDZMWCWLDFBJN-UZOSDBDBSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-24(2)34(42-33(44)18-17-29-21-38-23-40-29)36(46)41-30(19-25-9-5-3-6-10-25)32(43)22-39-31(35(37)45)20-26-13-15-28(16-14-26)27-11-7-4-8-12-27/h3-18,21,23-24,30-32,34,39,43H,19-20,22H2,1-2H3,(H2,37,45)(H,38,40)(H,41,46)(H,42,44)/b18-17+/t30-,31-,32-,34-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide?
(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide has a molecular weight of 622.77 g/mol, XLogP of 3.01, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 6539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).