[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride

C38H41ClN4O8 — CID 10700031

IUPAC[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride
SMILESCOc1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H]([NH3+])Cc2ccc(NC(=O)C(=O)OCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C38H40N4O8.ClH/c1-48-31-18-14-27(15-19-31)23-40-36(45)33(20-21-34(43)49-24-28-8-4-2-5-9-28)42-35(44)32(39)22-26-12-16-30(17-13-26)41-37(46)38(47)50-25-29-10-6-3-7-11-29;/h2-19,32-33H,20-25,39H2,1H3,(H,40,45)(H,41,46)(H,42,44);1H/t32-,33-;/m0./s1
InChIKeyNLPBWHBPIAKGLF-MLGYITDRSA-N
MW717.22 g/mol
LogP-0.14
Rot. Bonds16

About [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride

[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride (PubChem CID 10700031) has the molecular formula C38H41ClN4O8 and a molecular weight of 717.22 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride
PubChem CID10700031
Molecular FormulaC38H41ClN4O8
Molecular Weight717.22 g/mol
Exact Mass716.26
IUPAC Name[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride
SMILESCOc1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H]([NH3+])Cc2ccc(NC(=O)C(=O)OCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C38H40N4O8.ClH/c1-48-31-18-14-27(15-19-31)23-40-36(45)33(20-21-34(43)49-24-28-8-4-2-5-9-28)42-35(44)32(39)22-26-12-16-30(17-13-26)41-37(46)38(47)50-25-29-10-6-3-7-11-29;/h2-19,32-33H,20-25,39H2,1H3,(H,40,45)(H,41,46)(H,42,44);1H/t32-,33-;/m0./s1
InChIKeyNLPBWHBPIAKGLF-MLGYITDRSA-N
XLogP-0.14
TPSA176.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate
CID 132819922
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 102323425
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
CID 7232268
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride (CID 10700031) is [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride is COc1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H]([NH3+])Cc2ccc(NC(=O)C(=O)OCc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride?
The InChIKey is NLPBWHBPIAKGLF-MLGYITDRSA-N. The full InChI is InChI=1S/C38H40N4O8.ClH/c1-48-31-18-14-27(15-19-31)23-40-36(45)33(20-21-34(43)49-24-28-8-4-2-5-9-28)42-35(44)32(39)22-26-12-16-30(17-13-26)41-37(46)38(47)50-25-29-10-6-3-7-11-29;/h2-19,32-33H,20-25,39H2,1H3,(H,40,45)(H,41,46)(H,42,44);1H/t32-,33-;/m0./s1.
What are the key properties of [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride?
[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride has a molecular weight of 717.22 g/mol, XLogP of -0.14, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride is sourced from PubChem (CID 10700031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).