(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid

C30H40N2O6S2 — CID 57309904

IUPAC(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)CC)C(=O)O
InChIInChI=1S/C30H40N2O6S2/c1-8-18(3)24(28(35)36)31-26(33)20-14-10-12-16-22(20)39-40-23-17-13-11-15-21(23)27(34)32-25(19(4)9-2)29(37)38-30(5,6)7/h10-19,24-25H,8-9H2,1-7H3,(H,31,33)(H,32,34)(H,35,36)/t18?,19?,24-,25+/m0/s1
InChIKeyWCDXLIFYKJDWMG-KSXOSZKNSA-N
MW588.79 g/mol
LogP6.20
Rot. Bonds13

About (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid

(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid (PubChem CID 57309904) has the molecular formula C30H40N2O6S2 and a molecular weight of 588.79 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid
PubChem CID57309904
Molecular FormulaC30H40N2O6S2
Molecular Weight588.79 g/mol
Exact Mass588.23
IUPAC Name(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)CC)C(=O)O
InChIInChI=1S/C30H40N2O6S2/c1-8-18(3)24(28(35)36)31-26(33)20-14-10-12-16-22(20)39-40-23-17-13-11-15-21(23)27(34)32-25(19(4)9-2)29(37)38-30(5,6)7/h10-19,24-25H,8-9H2,1-7H3,(H,31,33)(H,32,34)(H,35,36)/t18?,19?,24-,25+/m0/s1
InChIKeyWCDXLIFYKJDWMG-KSXOSZKNSA-N
XLogP6.20
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
2-[(2-aminopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 82546724
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234
methyl 2-[[2-(ethylamino)benzoyl]amino]-3-methylpentanoate
CID 63107982
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
CID 86752354
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid (CID 57309904) is (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)CC)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid?
The InChIKey is WCDXLIFYKJDWMG-KSXOSZKNSA-N. The full InChI is InChI=1S/C30H40N2O6S2/c1-8-18(3)24(28(35)36)31-26(33)20-14-10-12-16-22(20)39-40-23-17-13-11-15-21(23)27(34)32-25(19(4)9-2)29(37)38-30(5,6)7/h10-19,24-25H,8-9H2,1-7H3,(H,31,33)(H,32,34)(H,35,36)/t18?,19?,24-,25+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid has a molecular weight of 588.79 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 57309904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).