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

C33H46N6O9 — CID 73345706

IUPAC(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic 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](CCC(N)=O)C(=O)O
InChIInChI=1S/C33H46N6O9/c1-3-19(2)28(39-30(44)23(11-7-8-16-34)36-29(43)22-18-21(40)12-14-26(22)41)32(46)38-25(17-20-9-5-4-6-10-20)31(45)37-24(33(47)48)13-15-27(35)42/h4-6,9-10,12,14,18-19,23-25,28,40-41H,3,7-8,11,13,15-17,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,45)(H,38,46)(H,39,44)(H,47,48)/t19-,23-,24-,25-,28-/m0/s1
InChIKeyNNURVGMTUXZNGM-JGSJVDHVSA-N
MW670.76 g/mol
LogP0.42
Rot. Bonds20

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

(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 73345706) has the molecular formula C33H46N6O9 and a molecular weight of 670.76 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID73345706
Molecular FormulaC33H46N6O9
Molecular Weight670.76 g/mol
Exact Mass670.33
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic 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](CCC(N)=O)C(=O)O
InChIInChI=1S/C33H46N6O9/c1-3-19(2)28(39-30(44)23(11-7-8-16-34)36-29(43)22-18-21(40)12-14-26(22)41)32(46)38-25(17-20-9-5-4-6-10-20)31(45)37-24(33(47)48)13-15-27(35)42/h4-6,9-10,12,14,18-19,23-25,28,40-41H,3,7-8,11,13,15-17,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,45)(H,38,46)(H,39,44)(H,47,48)/t19-,23-,24-,25-,28-/m0/s1
InChIKeyNNURVGMTUXZNGM-JGSJVDHVSA-N
XLogP0.42
TPSA263.27 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 50.42
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)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 73345706) is (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic 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](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is NNURVGMTUXZNGM-JGSJVDHVSA-N. The full InChI is InChI=1S/C33H46N6O9/c1-3-19(2)28(39-30(44)23(11-7-8-16-34)36-29(43)22-18-21(40)12-14-26(22)41)32(46)38-25(17-20-9-5-4-6-10-20)31(45)37-24(33(47)48)13-15-27(35)42/h4-6,9-10,12,14,18-19,23-25,28,40-41H,3,7-8,11,13,15-17,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,45)(H,38,46)(H,39,44)(H,47,48)/t19-,23-,24-,25-,28-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 670.76 g/mol, XLogP of 0.42, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73345706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).