(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H32N4O4S — CID 172916372

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyHDYXNOIOUJSIFC-VABKMULXSA-N
MW496.63 g/mol
LogP2.43
Rot. Bonds13

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 172916372) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID172916372
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyHDYXNOIOUJSIFC-VABKMULXSA-N
XLogP2.43
TPSA137.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 19947458
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742538
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 142902891
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175800841
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10140609
(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175695799
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11284002
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 18260023
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19954471
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 172916372) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HDYXNOIOUJSIFC-VABKMULXSA-N. The full InChI is InChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 496.63 g/mol, XLogP of 2.43, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 172916372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).