(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid

C35H45N7O6S — CID 129012463

IUPAC(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
SMILESC[C@@H](Nc1ccccn1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C35H45N7O6S/c1-23(38-30-17-9-11-19-37-30)31(43)42-29(22-49)34(46)41-28(21-25-14-6-3-7-15-25)33(45)40-27(20-24-12-4-2-5-13-24)32(44)39-26(35(47)48)16-8-10-18-36/h2-7,9,11-15,17,19,23,26-29,49H,8,10,16,18,20-22,36H2,1H3,(H,37,38)(H,39,44)(H,40,45)(H,41,46)(H,42,43)(H,47,48)/t23-,26+,27+,28+,29-/m1/s1
InChIKeyTWMVZPPZEWFNOP-NUKLZVDMSA-N
MW691.86 g/mol
LogP1.45
Rot. Bonds20

About (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 129012463) has the molecular formula C35H45N7O6S and a molecular weight of 691.86 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
PubChem CID129012463
Molecular FormulaC35H45N7O6S
Molecular Weight691.86 g/mol
Exact Mass691.32
IUPAC Name(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
SMILESC[C@@H](Nc1ccccn1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C35H45N7O6S/c1-23(38-30-17-9-11-19-37-30)31(43)42-29(22-49)34(46)41-28(21-25-14-6-3-7-15-25)33(45)40-27(20-24-12-4-2-5-13-24)32(44)39-26(35(47)48)16-8-10-18-36/h2-7,9,11-15,17,19,23,26-29,49H,8,10,16,18,20-22,36H2,1H3,(H,37,38)(H,39,44)(H,40,45)(H,41,46)(H,42,43)(H,47,48)/t23-,26+,27+,28+,29-/m1/s1
InChIKeyTWMVZPPZEWFNOP-NUKLZVDMSA-N
XLogP1.45
TPSA204.64 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 51.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid (CID 129012463) is (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid is C[C@@H](Nc1ccccn1)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is TWMVZPPZEWFNOP-NUKLZVDMSA-N. The full InChI is InChI=1S/C35H45N7O6S/c1-23(38-30-17-9-11-19-37-30)31(43)42-29(22-49)34(46)41-28(21-25-14-6-3-7-15-25)33(45)40-27(20-24-12-4-2-5-13-24)32(44)39-26(35(47)48)16-8-10-18-36/h2-7,9,11-15,17,19,23,26-29,49H,8,10,16,18,20-22,36H2,1H3,(H,37,38)(H,39,44)(H,40,45)(H,41,46)(H,42,43)(H,47,48)/t23-,26+,27+,28+,29-/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 691.86 g/mol, XLogP of 1.45, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2R)-2-(pyridin-2-ylamino)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 129012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).