(4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C29H38N4O8S — CID 166628557

IUPAC(4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H38N4O8S/c1-42-15-14-21(27(30)38)32-28(39)22(12-13-26(36)37)31-25(35)17-24(34)23(16-19-8-4-2-5-9-19)33-29(40)41-18-20-10-6-3-7-11-20/h2-11,21-24,34H,12-18H2,1H3,(H2,30,38)(H,31,35)(H,32,39)(H,33,40)(H,36,37)/t21-,22-,23-,24-/m0/s1
InChIKeyREVRXNPQRBUEIX-ZJZGAYNASA-N
MW602.71 g/mol
LogP1.35
Rot. Bonds18

About (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 166628557) has the molecular formula C29H38N4O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID166628557
Molecular FormulaC29H38N4O8S
Molecular Weight602.71 g/mol
Exact Mass602.24
IUPAC Name(4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H38N4O8S/c1-42-15-14-21(27(30)38)32-28(39)22(12-13-26(36)37)31-25(35)17-24(34)23(16-19-8-4-2-5-9-19)33-29(40)41-18-20-10-6-3-7-11-20/h2-11,21-24,34H,12-18H2,1H3,(H2,30,38)(H,31,35)(H,32,39)(H,33,40)(H,36,37)/t21-,22-,23-,24-/m0/s1
InChIKeyREVRXNPQRBUEIX-ZJZGAYNASA-N
XLogP1.35
TPSA197.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 166628557) is (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is REVRXNPQRBUEIX-ZJZGAYNASA-N. The full InChI is InChI=1S/C29H38N4O8S/c1-42-15-14-21(27(30)38)32-28(39)22(12-13-26(36)37)31-25(35)17-24(34)23(16-19-8-4-2-5-9-19)33-29(40)41-18-20-10-6-3-7-11-20/h2-11,21-24,34H,12-18H2,1H3,(H2,30,38)(H,31,35)(H,32,39)(H,33,40)(H,36,37)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 602.71 g/mol, XLogP of 1.35, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[(3S,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166628557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).