N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide

C26H32ClN5O5 — CID 45278106

IUPACN-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1Cl)C(N)=O
InChIInChI=1S/C26H32ClN5O5/c1-16(2)12-20(24(28)35)31-22(33)15-30-26(37)21(13-17-8-4-3-5-9-17)32-23(34)14-29-25(36)18-10-6-7-11-19(18)27/h3-11,16,20-21H,12-15H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37)(H,31,33)(H,32,34)/t20-,21-/m0/s1
InChIKeyOYMOIAMENCJIDA-SFTDATJTSA-N
MW530.03 g/mol
LogP0.93
Rot. Bonds13

About N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide

N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide (PubChem CID 45278106) has the molecular formula C26H32ClN5O5 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide
PubChem CID45278106
Molecular FormulaC26H32ClN5O5
Molecular Weight530.03 g/mol
Exact Mass529.21
IUPAC NameN-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1Cl)C(N)=O
InChIInChI=1S/C26H32ClN5O5/c1-16(2)12-20(24(28)35)31-22(33)15-30-26(37)21(13-17-8-4-3-5-9-17)32-23(34)14-29-25(36)18-10-6-7-11-19(18)27/h3-11,16,20-21H,12-15H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37)(H,31,33)(H,32,34)/t20-,21-/m0/s1
InChIKeyOYMOIAMENCJIDA-SFTDATJTSA-N
XLogP0.93
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
acetic acid;(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 73354737
tert-butyl N-[(2S)-1-[[2-[[2-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 98276892
2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 75587705
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide
CID 71422059
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 15747211
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide (CID 45278106) is N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1Cl)C(N)=O.
What is the InChIKey of N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide?
The InChIKey is OYMOIAMENCJIDA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H32ClN5O5/c1-16(2)12-20(24(28)35)31-22(33)15-30-26(37)21(13-17-8-4-3-5-9-17)32-23(34)14-29-25(36)18-10-6-7-11-19(18)27/h3-11,16,20-21H,12-15H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37)(H,31,33)(H,32,34)/t20-,21-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide?
N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide has a molecular weight of 530.03 g/mol, XLogP of 0.93, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide is sourced from PubChem (CID 45278106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).