N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide

C46H41N11O7 — CID 153385342

IUPACN-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(CCc2c[nH]c3c(NC(=O)C(=O)C(CCc4coc5ccccc45)NC(=O)c4cnc(C)n4-c4ccccn4)cccc23)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C46H41N11O7/c1-26-50-23-35(56(26)38-14-5-7-20-48-38)44(61)54-33(41(58)43(47)60)18-16-28-22-52-40-31(28)11-9-12-32(40)53-46(63)42(59)34(19-17-29-25-64-37-13-4-3-10-30(29)37)55-45(62)36-24-51-27(2)57(36)39-15-6-8-21-49-39/h3-15,20-25,33-34,52H,16-19H2,1-2H3,(H2,47,60)(H,53,63)(H,54,61)(H,55,62)
InChIKeyXBDNMFMMCLLOCH-UHFFFAOYSA-N
MW859.90 g/mol
LogP4.42
Rot. Bonds17

About N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide

N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide (PubChem CID 153385342) has the molecular formula C46H41N11O7 and a molecular weight of 859.90 g/mol. Its IUPAC name is N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
PubChem CID153385342
Molecular FormulaC46H41N11O7
Molecular Weight859.90 g/mol
Exact Mass859.32
IUPAC NameN-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(CCc2c[nH]c3c(NC(=O)C(=O)C(CCc4coc5ccccc45)NC(=O)c4cnc(C)n4-c4ccccn4)cccc23)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C46H41N11O7/c1-26-50-23-35(56(26)38-14-5-7-20-48-38)44(61)54-33(41(58)43(47)60)18-16-28-22-52-40-31(28)11-9-12-32(40)53-46(63)42(59)34(19-17-29-25-64-37-13-4-3-10-30(29)37)55-45(62)36-24-51-27(2)57(36)39-15-6-8-21-49-39/h3-15,20-25,33-34,52H,16-19H2,1-2H3,(H2,47,60)(H,53,63)(H,54,61)(H,55,62)
InChIKeyXBDNMFMMCLLOCH-UHFFFAOYSA-N
XLogP4.42
TPSA254.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.90
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The IUPAC name of N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide (CID 153385342) is N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide is Cc1ncc(C(=O)NC(CCc2c[nH]c3c(NC(=O)C(=O)C(CCc4coc5ccccc45)NC(=O)c4cnc(C)n4-c4ccccn4)cccc23)C(=O)C(N)=O)n1-c1ccccn1.
What is the InChIKey of N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The InChIKey is XBDNMFMMCLLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N11O7/c1-26-50-23-35(56(26)38-14-5-7-20-48-38)44(61)54-33(41(58)43(47)60)18-16-28-22-52-40-31(28)11-9-12-32(40)53-46(63)42(59)34(19-17-29-25-64-37-13-4-3-10-30(29)37)55-45(62)36-24-51-27(2)57(36)39-15-6-8-21-49-39/h3-15,20-25,33-34,52H,16-19H2,1-2H3,(H2,47,60)(H,53,63)(H,54,61)(H,55,62).
What are the key properties of N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide has a molecular weight of 859.90 g/mol, XLogP of 4.42, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 153385342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).