1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide

C27H31N5O3 — CID 448215

IUPAC1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESC1=CC=C(C=C1)CCCCC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N
InChIInChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1
InChIKeySLLHIZOLSGWMLR-HSZRJFAPSA-N
MW473.60 g/mol
LogP2.50
Rot. Bonds12

About 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide

1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide (PubChem CID 448215) has the molecular formula C27H31N5O3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide
PubChem CID448215
Molecular FormulaC27H31N5O3
Molecular Weight473.60 g/mol
Exact Mass473.24
IUPAC Name1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESC1=CC=C(C=C1)CCCCC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N
InChIInChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1
InChIKeySLLHIZOLSGWMLR-HSZRJFAPSA-N
XLogP2.50
TPSA115.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity686

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

FR236913
CID 447546
1-((1R)-1-(Hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide
CID 448903
1-((1R)-1-(Hydroxymethyl)-3-(6-((3-(1-methyl-1H-benzimidazol-2-YL)propanoyl)amino)-1H-indol-1-YL)propyl)-1H-imidazole-4-carboxamide
CID 447342
PKCbeta Inhibitor
CID 6419755
1-[(2R)-1-hydroxy-4-{6-[4-(4-methylphenyl)butanamido]-1H-indol-1-yl}butan-2-yl]-1H-imidazole-4-carboxamide
CID 11225254
1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide
CID 11225534
1-[(2R)-1-hydroxy-4-{6-[3-(4-methoxyphenyl)propanamido]-1H-indol-1-yl}butan-2-yl]-1H-imidazole-4-carboxamide
CID 11294474
1-[(2R)-1-hydroxy-4-{6-[3-(4-methylphenyl)propanamido]-1H-indol-1-yl}butan-2-yl]-1H-imidazole-4-carboxamide
CID 11431071
1-[(2R)-1-hydroxy-4-{6-[3-(pyridin-3-yl)propanamido]-1H-indol-1-yl}butan-2-yl]-1H-imidazole-4-carboxamide
CID 11453636
1-[(2R)-4-(6-hexanamido-1H-indol-1-yl)-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide
CID 11774256
1-[(2R)-4-(6-acetamido-1H-indol-1-yl)-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide
CID 11164109
1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide
CID 11465321

Frequently Asked Questions

What is the IUPAC name of 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide?
The IUPAC name of 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide (CID 448215) is 1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide is C1=CC=C(C=C1)CCCCC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N.
What is the InChIKey of 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide?
The InChIKey is SLLHIZOLSGWMLR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1.
What are the key properties of 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide?
1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-((1R)-1-(Hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-YL}propyl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 448215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).