3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide

C37H42N6O6 — CID 140689927

IUPAC3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CCc2ccnn2C)C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIInChI=1S/C37H42N6O6/c1-25(40-33(44)19-16-29-20-21-39-42(29)2)36(47)41-31(22-27-14-17-30(49-3)18-15-27)37(48)43(24-28-12-8-5-9-13-28)32(34(45)35(38)46)23-26-10-6-4-7-11-26/h4-15,17-18,20-21,25,31-32H,16,19,22-24H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)/t25-,31-,32?/m0/s1
InChIKeyFCJYICZTOSKNQE-RZVKAQIXSA-N
MW666.78 g/mol
LogP2.29
Rot. Bonds17

About 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide

3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 140689927) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID140689927
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Name3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CCc2ccnn2C)C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIInChI=1S/C37H42N6O6/c1-25(40-33(44)19-16-29-20-21-39-42(29)2)36(47)41-31(22-27-14-17-30(49-3)18-15-27)37(48)43(24-28-12-8-5-9-13-28)32(34(45)35(38)46)23-26-10-6-4-7-11-26/h4-15,17-18,20-21,25,31-32H,16,19,22-24H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)/t25-,31-,32?/m0/s1
InChIKeyFCJYICZTOSKNQE-RZVKAQIXSA-N
XLogP2.29
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133236577
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
CID 46878813
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
(2R)-3-(4-aminophenyl)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57038664
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133236497
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236493
3-(2-methylpyrazol-3-yl)-N-[1-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 122568703
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90662567
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide (CID 140689927) is 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CCc2ccnn2C)C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(N)=O)cc1.
What is the InChIKey of 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is FCJYICZTOSKNQE-RZVKAQIXSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-25(40-33(44)19-16-29-20-21-39-42(29)2)36(47)41-31(22-27-14-17-30(49-3)18-15-27)37(48)43(24-28-12-8-5-9-13-28)32(34(45)35(38)46)23-26-10-6-4-7-11-26/h4-15,17-18,20-21,25,31-32H,16,19,22-24H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)/t25-,31-,32?/m0/s1.
What are the key properties of 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide?
3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 666.78 g/mol, XLogP of 2.29, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 140689927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).