(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide

C34H56N8O3 — CID 91208099

IUPAC(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cnc[nH]2)N(C(=O)C(N)Cc2cnc[nH]2)C1
InChIInChI=1S/C34H56N8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(43)41-29-21-31(33(44)38-19-18-27-22-36-25-39-27)42(24-29)34(45)30(35)20-28-23-37-26-40-28/h9-10,22-23,25-26,29-31H,2-8,11-21,24,35H2,1H3,(H,36,39)(H,37,40)(H,38,44)(H,41,43)/t29-,30?,31-/m0/s1
InChIKeyCAXFTYMNEGHZQO-GAVYTZHXSA-N
MW624.88 g/mol
LogP4.48
Rot. Bonds23

About (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide

(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide (PubChem CID 91208099) has the molecular formula C34H56N8O3 and a molecular weight of 624.88 g/mol. Its IUPAC name is (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide
PubChem CID91208099
Molecular FormulaC34H56N8O3
Molecular Weight624.88 g/mol
Exact Mass624.45
IUPAC Name(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cnc[nH]2)N(C(=O)C(N)Cc2cnc[nH]2)C1
InChIInChI=1S/C34H56N8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(43)41-29-21-31(33(44)38-19-18-27-22-36-25-39-27)42(24-29)34(45)30(35)20-28-23-37-26-40-28/h9-10,22-23,25-26,29-31H,2-8,11-21,24,35H2,1H3,(H,36,39)(H,37,40)(H,38,44)(H,41,43)/t29-,30?,31-/m0/s1
InChIKeyCAXFTYMNEGHZQO-GAVYTZHXSA-N
XLogP4.48
TPSA161.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.88
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-(1H-imidazol-5-yl)ethyl]icos-11-enamide
CID 171117231
(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
CID 171117223
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]tetradec-9-enamide
CID 171117216
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(dimethylamino)ethyl]-4-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxamide
CID 71001492
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
CID 139763969
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide (CID 91208099) is (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide is CCCCCCCCC=CCCCCCCCC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cnc[nH]2)N(C(=O)C(N)Cc2cnc[nH]2)C1.
What is the InChIKey of (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide?
The InChIKey is CAXFTYMNEGHZQO-GAVYTZHXSA-N. The full InChI is InChI=1S/C34H56N8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(43)41-29-21-31(33(44)38-19-18-27-22-36-25-39-27)42(24-29)34(45)30(35)20-28-23-37-26-40-28/h9-10,22-23,25-26,29-31H,2-8,11-21,24,35H2,1H3,(H,36,39)(H,37,40)(H,38,44)(H,41,43)/t29-,30?,31-/m0/s1.
What are the key properties of (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide has a molecular weight of 624.88 g/mol, XLogP of 4.48, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]-4-(octadec-9-enoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91208099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).