(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid

C29H52N6O4 — CID 91864502

IUPAC(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid
SMILESC=C(CCCCCCCCCCCCC)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C29H52N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)32-21-27(36)34-26(19-24-20-31-22-33-24)28(37)35-25(29(38)39)17-14-15-18-30/h20,22,25-26,32H,2-19,21,30H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)/t25-,26-/m0/s1
InChIKeyVPKUVDNRBJTWBL-UIOOFZCWSA-N
MW548.77 g/mol
LogP3.94
Rot. Bonds25

About (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 91864502) has the molecular formula C29H52N6O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid
PubChem CID91864502
Molecular FormulaC29H52N6O4
Molecular Weight548.77 g/mol
Exact Mass548.41
IUPAC Name(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid
SMILESC=C(CCCCCCCCCCCCC)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C29H52N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)32-21-27(36)34-26(19-24-20-31-22-33-24)28(37)35-25(29(38)39)17-14-15-18-30/h20,22,25-26,32H,2-19,21,30H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)/t25-,26-/m0/s1
InChIKeyVPKUVDNRBJTWBL-UIOOFZCWSA-N
XLogP3.94
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid (CID 91864502) is (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid is C=C(CCCCCCCCCCCCC)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is VPKUVDNRBJTWBL-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H52N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)32-21-27(36)34-26(19-24-20-31-22-33-24)28(37)35-25(29(38)39)17-14-15-18-30/h20,22,25-26,32H,2-19,21,30H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)/t25-,26-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 548.77 g/mol, XLogP of 3.94, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 91864502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).