N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide

C37H49N5O5 — CID 70077662

IUPACN-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)CC(O)C(C(=O)[C@@H](NC(C)=O)C(C)C)C(N)c1ccccc1)C(C)C
InChIInChI=1S/C37H49N5O5/c1-23(2)34(39-25(5)43)36(46)32(33(38)30-15-11-8-12-16-30)31(45)22-42(41-37(47)35(24(3)4)40-26(6)44)21-27-17-19-29(20-18-27)28-13-9-7-10-14-28/h7-20,23-24,31-35,45H,21-22,38H2,1-6H3,(H,39,43)(H,40,44)(H,41,47)/t31?,32?,33?,34-,35-/m0/s1
InChIKeyNSCADHBPNDJPGM-CNCVSOMHSA-N
MW643.83 g/mol
LogP3.75
Rot. Bonds16

About N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide

N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide (PubChem CID 70077662) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide
PubChem CID70077662
Molecular FormulaC37H49N5O5
Molecular Weight643.83 g/mol
Exact Mass643.37
IUPAC NameN-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)CC(O)C(C(=O)[C@@H](NC(C)=O)C(C)C)C(N)c1ccccc1)C(C)C
InChIInChI=1S/C37H49N5O5/c1-23(2)34(39-25(5)43)36(46)32(33(38)30-15-11-8-12-16-30)31(45)22-42(41-37(47)35(24(3)4)40-26(6)44)21-27-17-19-29(20-18-27)28-13-9-7-10-14-28/h7-20,23-24,31-35,45H,21-22,38H2,1-6H3,(H,39,43)(H,40,44)(H,41,47)/t31?,32?,33?,34-,35-/m0/s1
InChIKeyNSCADHBPNDJPGM-CNCVSOMHSA-N
XLogP3.75
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10168357
methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10145919
[(5S)-3-[amino-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 87995274
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
methyl N-[(2S,3S)-1-[[3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-pyrrolidin-1-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70106628
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
CID 22940485
tert-butyl N-[[(2S,3S,5S)-7-amino-3-[amino(phenyl)methyl]-5-benzamido-2-hydroxy-4,7-dioxoheptyl]-propan-2-ylamino]carbamate
CID 67552154
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23382071
N-[3-methyl-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]butan-2-yl]acetamide
CID 24637576
[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate
CID 129252988

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide?
The IUPAC name of N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide (CID 70077662) is N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide?
The canonical SMILES for N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide is CC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)CC(O)C(C(=O)[C@@H](NC(C)=O)C(C)C)C(N)c1ccccc1)C(C)C.
What is the InChIKey of N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide?
The InChIKey is NSCADHBPNDJPGM-CNCVSOMHSA-N. The full InChI is InChI=1S/C37H49N5O5/c1-23(2)34(39-25(5)43)36(46)32(33(38)30-15-11-8-12-16-30)31(45)22-42(41-37(47)35(24(3)4)40-26(6)44)21-27-17-19-29(20-18-27)28-13-9-7-10-14-28/h7-20,23-24,31-35,45H,21-22,38H2,1-6H3,(H,39,43)(H,40,44)(H,41,47)/t31?,32?,33?,34-,35-/m0/s1.
What are the key properties of N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide?
N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide has a molecular weight of 643.83 g/mol, XLogP of 3.75, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-5-[amino(phenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptan-3-yl]acetamide is sourced from PubChem (CID 70077662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).