3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid

C25H38N2O7S — CID 59954279

IUPAC3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
SMILESCOc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCCC(C)C)C(C)C)c1
InChIInChI=1S/C25H38N2O7S/c1-15(2)9-10-35-14-20(28)19(13-23(30)31)26-25(32)24(16(3)4)27-22(29)12-17-11-18(33-5)7-8-21(17)34-6/h7-8,11,15-16,19,24H,9-10,12-14H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/t19?,24-/m0/s1
InChIKeyFZMUIZSEVONMLS-WIIYFNMSSA-N
MW510.65 g/mol
LogP2.69
Rot. Bonds16

About 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid

3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid (PubChem CID 59954279) has the molecular formula C25H38N2O7S and a molecular weight of 510.65 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
PubChem CID59954279
Molecular FormulaC25H38N2O7S
Molecular Weight510.65 g/mol
Exact Mass510.24
IUPAC Name3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
SMILESCOc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCCC(C)C)C(C)C)c1
InChIInChI=1S/C25H38N2O7S/c1-15(2)9-10-35-14-20(28)19(13-23(30)31)26-25(32)24(16(3)4)27-22(29)12-17-11-18(33-5)7-8-21(17)34-6/h7-8,11,15-16,19,24H,9-10,12-14H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/t19?,24-/m0/s1
InChIKeyFZMUIZSEVONMLS-WIIYFNMSSA-N
XLogP2.69
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylpropylsulfanyl)-4-oxopentanoic acid
CID 10074552
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954245
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 59954194
5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954180
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
CID 10208149
5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651060
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954159
(3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 10394275

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid (CID 59954279) is 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid is COc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCCC(C)C)C(C)C)c1.
What is the InChIKey of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid?
The InChIKey is FZMUIZSEVONMLS-WIIYFNMSSA-N. The full InChI is InChI=1S/C25H38N2O7S/c1-15(2)9-10-35-14-20(28)19(13-23(30)31)26-25(32)24(16(3)4)27-22(29)12-17-11-18(33-5)7-8-21(17)34-6/h7-8,11,15-16,19,24H,9-10,12-14H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/t19?,24-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid?
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid has a molecular weight of 510.65 g/mol, XLogP of 2.69, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid is sourced from PubChem (CID 59954279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).