2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C27H37N5O6 — CID 18742534

IUPAC2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H37N5O6/c28-14-8-7-13-21(25(35)32-23(27(37)38)16-19-11-5-2-6-12-19)30-26(36)22(31-24(34)20(29)17-33)15-18-9-3-1-4-10-18/h1-6,9-12,20-23,33H,7-8,13-17,28-29H2,(H,30,36)(H,31,34)(H,32,35)(H,37,38)
InChIKeyVUUSTHIGQKEVLV-UHFFFAOYSA-N
MW527.62 g/mol
LogP-0.54
Rot. Bonds16

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18742534) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID18742534
Molecular FormulaC27H37N5O6
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H37N5O6/c28-14-8-7-13-21(25(35)32-23(27(37)38)16-19-11-5-2-6-12-19)30-26(36)22(31-24(34)20(29)17-33)15-18-9-3-1-4-10-18/h1-6,9-12,20-23,33H,7-8,13-17,28-29H2,(H,30,36)(H,31,34)(H,32,35)(H,37,38)
InChIKeyVUUSTHIGQKEVLV-UHFFFAOYSA-N
XLogP-0.54
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18224007
3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18741580
2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18741520
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18741895
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 18742528
(3S)-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 70460093
6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18744529
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18742537

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18742534) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VUUSTHIGQKEVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c28-14-8-7-13-21(25(35)32-23(27(37)38)16-19-11-5-2-6-12-19)30-26(36)22(31-24(34)20(29)17-33)15-18-9-3-1-4-10-18/h1-6,9-12,20-23,33H,7-8,13-17,28-29H2,(H,30,36)(H,31,34)(H,32,35)(H,37,38).
What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 527.62 g/mol, XLogP of -0.54, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18742534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).