(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid

C25H35N3O6S — CID 57094442

IUPAC(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
SMILESCOC(=O)C(C)CCC(S)C(=O)N[C@@H](Cc1cn(C(=O)[C@@H](N)CC(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C25H35N3O6S/c1-14(2)11-18(26)23(30)28-13-16(17-7-5-6-8-20(17)28)12-19(24(31)32)27-22(29)21(35)10-9-15(3)25(33)34-4/h5-8,13-15,18-19,21,35H,9-12,26H2,1-4H3,(H,27,29)(H,31,32)/t15?,18-,19-,21?/m0/s1
InChIKeyHLYCZDLOPWFTOR-NSQQOSNVSA-N
MW505.64 g/mol
LogP2.65
Rot. Bonds12

About (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid

(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid (PubChem CID 57094442) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
PubChem CID57094442
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
SMILESCOC(=O)C(C)CCC(S)C(=O)N[C@@H](Cc1cn(C(=O)[C@@H](N)CC(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C25H35N3O6S/c1-14(2)11-18(26)23(30)28-13-16(17-7-5-6-8-20(17)28)12-19(24(31)32)27-22(29)21(35)10-9-15(3)25(33)34-4/h5-8,13-15,18-19,21,35H,9-12,26H2,1-4H3,(H,27,29)(H,31,32)/t15?,18-,19-,21?/m0/s1
InChIKeyHLYCZDLOPWFTOR-NSQQOSNVSA-N
XLogP2.65
TPSA140.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
N-[(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-1-(methylamino)-1-oxopropan-2-yl]-5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanamide
CID 57098856
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
CID 102124712
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid (CID 57094442) is (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid is COC(=O)C(C)CCC(S)C(=O)N[C@@H](Cc1cn(C(=O)[C@@H](N)CC(C)C)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid?
The InChIKey is HLYCZDLOPWFTOR-NSQQOSNVSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-14(2)11-18(26)23(30)28-13-16(17-7-5-6-8-20(17)28)12-19(24(31)32)27-22(29)21(35)10-9-15(3)25(33)34-4/h5-8,13-15,18-19,21,35H,9-12,26H2,1-4H3,(H,27,29)(H,31,32)/t15?,18-,19-,21?/m0/s1.
What are the key properties of (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid?
(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid has a molecular weight of 505.64 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid is sourced from PubChem (CID 57094442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).