1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

C29H35N7O3 — CID 143663279

IUPAC1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
SMILESCc1ccc(-c2nc3cc(C(=O)N(C)CCc4ccccn4)ccc3n2[C@@H](CCCNC2(N)CC2)C(N)=O)o1
InChIInChI=1S/C29H35N7O3/c1-19-8-11-25(39-19)27-34-22-18-20(28(38)35(2)17-12-21-6-3-4-15-32-21)9-10-23(22)36(27)24(26(30)37)7-5-16-33-29(31)13-14-29/h3-4,6,8-11,15,18,24,33H,5,7,12-14,16-17,31H2,1-2H3,(H2,30,37)/t24-/m0/s1
InChIKeyVCEONBPLDGQTAZ-DEOSSOPVSA-N
MW529.65 g/mol
LogP3.16
Rot. Bonds12

About 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide (PubChem CID 143663279) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
PubChem CID143663279
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
SMILESCc1ccc(-c2nc3cc(C(=O)N(C)CCc4ccccn4)ccc3n2[C@@H](CCCNC2(N)CC2)C(N)=O)o1
InChIInChI=1S/C29H35N7O3/c1-19-8-11-25(39-19)27-34-22-18-20(28(38)35(2)17-12-21-6-3-4-15-32-21)9-10-23(22)36(27)24(26(30)37)7-5-16-33-29(31)13-14-29/h3-4,6,8-11,15,18,24,33H,5,7,12-14,16-17,31H2,1-2H3,(H2,30,37)/t24-/m0/s1
InChIKeyVCEONBPLDGQTAZ-DEOSSOPVSA-N
XLogP3.16
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
CID 59819649
N-methyl-N-(2-pyridin-2-ylethyl)-3-sulfanylbenzamide
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N-methyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(2-pyridin-2-ylethyl)benzamide
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3-bromo-4-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
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4-ethoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 56809954
5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
CID 143663458
1-amino-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]cyclopentane-1-carboxamide
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3-iodo-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 60653685
N-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)benzamide
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4-fluoro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;oxalic acid
CID 90483378
6-bromo-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 66463680
3-bromo-4-fluoro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide (CID 143663279) is 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide is Cc1ccc(-c2nc3cc(C(=O)N(C)CCc4ccccn4)ccc3n2[C@@H](CCCNC2(N)CC2)C(N)=O)o1.
What is the InChIKey of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is VCEONBPLDGQTAZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19-8-11-25(39-19)27-34-22-18-20(28(38)35(2)17-12-21-6-3-4-15-32-21)9-10-23(22)36(27)24(26(30)37)7-5-16-33-29(31)13-14-29/h3-4,6,8-11,15,18,24,33H,5,7,12-14,16-17,31H2,1-2H3,(H2,30,37)/t24-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-N-methyl-2-(5-methylfuran-2-yl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 143663279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).