(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide

C32H37N5O6 — CID 46878664

IUPAC(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C32H37N5O6/c33-28(39)18-17-25(30(41)34-24-14-8-3-9-15-24)36-31(42)26(20-23-12-6-2-7-13-23)37-32(43)27(21-38)35-29(40)19-16-22-10-4-1-5-11-22/h1-15,25-27,38H,16-21H2,(H2,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,43)/t25-,26-,27-/m0/s1
InChIKeyFAJWEOXBZUUZKJ-QKDODKLFSA-N
MW587.68 g/mol
LogP1.21
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide

(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide (PubChem CID 46878664) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide
PubChem CID46878664
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C32H37N5O6/c33-28(39)18-17-25(30(41)34-24-14-8-3-9-15-24)36-31(42)26(20-23-12-6-2-7-13-23)37-32(43)27(21-38)35-29(40)19-16-22-10-4-1-5-11-22/h1-15,25-27,38H,16-21H2,(H2,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,43)/t25-,26-,27-/m0/s1
InChIKeyFAJWEOXBZUUZKJ-QKDODKLFSA-N
XLogP1.21
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2s)-1-({(2s,3r)-3-Hydroxy-1-[(2-Methylpropyl)amino]-1-Oxobutan-2-Yl}amino)-3-Phenylpropan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide
CID 46209414
3-N-[(2S)-1-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46218828
(R)-2-[(S)-1-((S)-4-Guanidino-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 448593
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 10478364
(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]vinyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768743
H-Phe-Gly-Gly-Phe(4-NH2)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 11029698
(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenylheptanamide
CID 44356670
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenylhexanamide
CID 44356671
11-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenylundecanamide
CID 44356964
(2S)-4-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 44450048
(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenylpentanamide
CID 73354605
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide (CID 46878664) is (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide is NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide?
The InChIKey is FAJWEOXBZUUZKJ-QKDODKLFSA-N. The full InChI is InChI=1S/C32H37N5O6/c33-28(39)18-17-25(30(41)34-24-14-8-3-9-15-24)36-31(42)26(20-23-12-6-2-7-13-23)37-32(43)27(21-38)35-29(40)19-16-22-10-4-1-5-11-22/h1-15,25-27,38H,16-21H2,(H2,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,43)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide?
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide has a molecular weight of 587.68 g/mol, XLogP of 1.21, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-N-phenylpentanediamide is sourced from PubChem (CID 46878664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).