(2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide

C29H40N6O7S — CID 123646713

IUPAC(2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C29H40N6O7S/c30-12-2-1-3-23(31)27(40)32-15-26(39)34-24(14-19-6-10-22(38)11-7-19)28(41)35-25(17-43)29(42)33-20(16-36)13-18-4-8-21(37)9-5-18/h4-11,16,20,23-25,37-38,43H,1-3,12-15,17,30-31H2,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t20-,23-,24-,25-/m0/s1
InChIKeySIHGTZFXRCWFQI-VDVKDMFPSA-N
MW616.74 g/mol
LogP-0.96
Rot. Bonds18

About (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide

(2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 123646713) has the molecular formula C29H40N6O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
PubChem CID123646713
Molecular FormulaC29H40N6O7S
Molecular Weight616.74 g/mol
Exact Mass616.27
IUPAC Name(2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C29H40N6O7S/c30-12-2-1-3-23(31)27(40)32-15-26(39)34-24(14-19-6-10-22(38)11-7-19)28(41)35-25(17-43)29(42)33-20(16-36)13-18-4-8-21(37)9-5-18/h4-11,16,20,23-25,37-38,43H,1-3,12-15,17,30-31H2,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t20-,23-,24-,25-/m0/s1
InChIKeySIHGTZFXRCWFQI-VDVKDMFPSA-N
XLogP-0.96
TPSA225.97 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 5-0.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18304265
(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 10136408
(2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 22845500
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18309525
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18265600
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18309535
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18309524
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 22705590
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[(2R)-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
CID 162877277
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19953051
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954532
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954472

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide (CID 123646713) is (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide is NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@H](C=O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is SIHGTZFXRCWFQI-VDVKDMFPSA-N. The full InChI is InChI=1S/C29H40N6O7S/c30-12-2-1-3-23(31)27(40)32-15-26(39)34-24(14-19-6-10-22(38)11-7-19)28(41)35-25(17-43)29(42)33-20(16-36)13-18-4-8-21(37)9-5-18/h4-11,16,20,23-25,37-38,43H,1-3,12-15,17,30-31H2,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t20-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 616.74 g/mol, XLogP of -0.96, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 123646713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).