(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide

C29H34N6O5S — CID 46878919

IUPAC(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide
SMILESC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1nccs1
InChIInChI=1S/C29H34N6O5S/c1-19(32-25(37)15-12-20-8-4-2-5-9-20)26(38)34-23(18-21-10-6-3-7-11-21)28(40)33-22(13-14-24(30)36)27(39)35-29-31-16-17-41-29/h2-11,16-17,19,22-23H,12-15,18H2,1H3,(H2,30,36)(H,32,37)(H,33,40)(H,34,38)(H,31,35,39)/t19-,22-,23-/m0/s1
InChIKeyKVLTWSVWKQYKQV-VJBMBRPKSA-N
MW578.70 g/mol
LogP1.70
Rot. Bonds15

About (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide

(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide (PubChem CID 46878919) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide
PubChem CID46878919
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide
SMILESC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1nccs1
InChIInChI=1S/C29H34N6O5S/c1-19(32-25(37)15-12-20-8-4-2-5-9-20)26(38)34-23(18-21-10-6-3-7-11-21)28(40)33-22(13-14-24(30)36)27(39)35-29-31-16-17-41-29/h2-11,16-17,19,22-23H,12-15,18H2,1H3,(H2,30,36)(H,32,37)(H,33,40)(H,34,38)(H,31,35,39)/t19-,22-,23-/m0/s1
InChIKeyKVLTWSVWKQYKQV-VJBMBRPKSA-N
XLogP1.70
TPSA172.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide with MolForge

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Related Compounds

pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate
CID 46878871
2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18454932
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237861
5-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18254751
2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid
CID 19364812
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22654733
5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18500868
5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18482055
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 175670496
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18235496
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175971131
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 19941522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide (CID 46878919) is (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide is C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide?
The InChIKey is KVLTWSVWKQYKQV-VJBMBRPKSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-19(32-25(37)15-12-20-8-4-2-5-9-20)26(38)34-23(18-21-10-6-3-7-11-21)28(40)33-22(13-14-24(30)36)27(39)35-29-31-16-17-41-29/h2-11,16-17,19,22-23H,12-15,18H2,1H3,(H2,30,36)(H,32,37)(H,33,40)(H,34,38)(H,31,35,39)/t19-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide?
(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide has a molecular weight of 578.70 g/mol, XLogP of 1.70, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-N-(1,3-thiazol-2-yl)pentanediamide is sourced from PubChem (CID 46878919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).