(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide

C26H34N4O4 — CID 45277465

IUPAC(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C26H34N4O4/c1-18(2)15-21(25(27)33)29-24(32)17-28-26(34)22(16-20-11-7-4-8-12-20)30-23(31)14-13-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3,(H2,27,33)(H,28,34)(H,29,32)(H,30,31)/t21-,22-/m0/s1
InChIKeyLQHGUOKIVWJYHF-VXKWHMMOSA-N
MW466.58 g/mol
LogP1.48
Rot. Bonds13

About (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide

(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide (PubChem CID 45277465) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
PubChem CID45277465
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C26H34N4O4/c1-18(2)15-21(25(27)33)29-24(32)17-28-26(34)22(16-20-11-7-4-8-12-20)30-23(31)14-13-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3,(H2,27,33)(H,28,34)(H,29,32)(H,30,31)/t21-,22-/m0/s1
InChIKeyLQHGUOKIVWJYHF-VXKWHMMOSA-N
XLogP1.48
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
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
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
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)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide
CID 71422059
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide (CID 45277465) is (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide?
The InChIKey is LQHGUOKIVWJYHF-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-18(2)15-21(25(27)33)29-24(32)17-28-26(34)22(16-20-11-7-4-8-12-20)30-23(31)14-13-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3,(H2,27,33)(H,28,34)(H,29,32)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide?
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide has a molecular weight of 466.58 g/mol, XLogP of 1.48, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide is sourced from PubChem (CID 45277465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).