(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C31H43N5O9 — CID 73347212

IUPAC(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C31H43N5O9/c1-3-18(2)26(30(43)34-23(15-19-9-5-4-6-10-19)29(42)35-24(17-37)31(44)45)36-28(41)22(11-7-8-14-32)33-27(40)21-16-20(38)12-13-25(21)39/h4-6,9-10,12-13,16,18,22-24,26,37-39H,3,7-8,11,14-15,17,32H2,1-2H3,(H,33,40)(H,34,43)(H,35,42)(H,36,41)(H,44,45)/t18-,22-,23-,24-,26-/m0/s1
InChIKeyYEPVKQKINOHPFV-DQMQTHDISA-N
MW629.71 g/mol
LogP0.15
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 73347212) has the molecular formula C31H43N5O9 and a molecular weight of 629.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID73347212
Molecular FormulaC31H43N5O9
Molecular Weight629.71 g/mol
Exact Mass629.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C31H43N5O9/c1-3-18(2)26(30(43)34-23(15-19-9-5-4-6-10-19)29(42)35-24(17-37)31(44)45)36-28(41)22(11-7-8-14-32)33-27(40)21-16-20(38)12-13-25(21)39/h4-6,9-10,12-13,16,18,22-24,26,37-39H,3,7-8,11,14-15,17,32H2,1-2H3,(H,33,40)(H,34,43)(H,35,42)(H,36,41)(H,44,45)/t18-,22-,23-,24-,26-/m0/s1
InChIKeyYEPVKQKINOHPFV-DQMQTHDISA-N
XLogP0.15
TPSA240.41 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 50.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 73347212) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is YEPVKQKINOHPFV-DQMQTHDISA-N. The full InChI is InChI=1S/C31H43N5O9/c1-3-18(2)26(30(43)34-23(15-19-9-5-4-6-10-19)29(42)35-24(17-37)31(44)45)36-28(41)22(11-7-8-14-32)33-27(40)21-16-20(38)12-13-25(21)39/h4-6,9-10,12-13,16,18,22-24,26,37-39H,3,7-8,11,14-15,17,32H2,1-2H3,(H,33,40)(H,34,43)(H,35,42)(H,36,41)(H,44,45)/t18-,22-,23-,24-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 629.71 g/mol, XLogP of 0.15, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 73347212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).