(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C28H36N6O7S — CID 11250396

IUPAC(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C28H36N6O7S/c1-42-12-11-21(28(40)41)34-27(39)22(14-17-5-3-2-4-6-17)33-24(36)16-31-23(35)15-32-26(38)20(29)13-18-7-9-19(10-8-18)25(30)37/h2-10,20-22H,11-16,29H2,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t20-,21-,22-/m0/s1
InChIKeyOOJZMMQHNUJUPF-FKBYEOEOSA-N
MW600.70 g/mol
LogP-1.06
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 11250396) has the molecular formula C28H36N6O7S and a molecular weight of 600.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID11250396
Molecular FormulaC28H36N6O7S
Molecular Weight600.70 g/mol
Exact Mass600.24
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C28H36N6O7S/c1-42-12-11-21(28(40)41)34-27(39)22(14-17-5-3-2-4-6-17)33-24(36)16-31-23(35)15-32-26(38)20(29)13-18-7-9-19(10-8-18)25(30)37/h2-10,20-22H,11-16,29H2,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t20-,21-,22-/m0/s1
InChIKeyOOJZMMQHNUJUPF-FKBYEOEOSA-N
XLogP-1.06
TPSA222.81 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 5-1.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

Abt-839
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FTase inhibitor I
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CID 10721546
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
CID 448249
Phe-Met
CID 7010506
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
CID 4369208
(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
CID 24968271
(2R,4S)-2-((R)-Benzylcarbamoyl-phenylacetyl-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
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(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10601855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 11250396) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OOJZMMQHNUJUPF-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H36N6O7S/c1-42-12-11-21(28(40)41)34-27(39)22(14-17-5-3-2-4-6-17)33-24(36)16-31-23(35)15-32-26(38)20(29)13-18-7-9-19(10-8-18)25(30)37/h2-10,20-22H,11-16,29H2,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 600.70 g/mol, XLogP of -1.06, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 11250396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).