(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid

C37H46N6O11 — CID 163041621

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@H](CCCCNC(=O)CNC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26+,27+/m1/s1
InChIKeyAQVANOYBWBHIEH-PVHODMMVSA-N
MW750.81 g/mol
LogP0.75
Rot. Bonds21

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163041621) has the molecular formula C37H46N6O11 and a molecular weight of 750.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID163041621
Molecular FormulaC37H46N6O11
Molecular Weight750.81 g/mol
Exact Mass750.32
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@H](CCCCNC(=O)CNC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26+,27+/m1/s1
InChIKeyAQVANOYBWBHIEH-PVHODMMVSA-N
XLogP0.75
TPSA289.74 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 50.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175696016
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 175970964
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18742534
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18307583
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 10129790
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 163041621) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid is N[C@H](CCCCNC(=O)CNC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is AQVANOYBWBHIEH-PVHODMMVSA-N. The full InChI is InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26+,27+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 750.81 g/mol, XLogP of 0.75, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163041621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).