3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C30H31N3O7 — CID 20871450

IUPAC3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCC(C(=O)C(C)(C)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C)c1cccc(C(=O)c2ccco2)c1
InChIInChI=1S/C30H31N3O7/c1-18(19-7-5-8-20(15-19)27(37)24-9-6-14-40-24)28(38)30(2,3)31-21-10-11-23-22(16-21)29(39)33(13-12-26(35)36)17-25(34)32(23)4/h5-11,14-16,18,31H,12-13,17H2,1-4H3,(H,35,36)
InChIKeyCICDFXGUYHNXMN-UHFFFAOYSA-N
MW545.59 g/mol
LogP3.97
Rot. Bonds10

About 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 20871450) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID20871450
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCC(C(=O)C(C)(C)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C)c1cccc(C(=O)c2ccco2)c1
InChIInChI=1S/C30H31N3O7/c1-18(19-7-5-8-20(15-19)27(37)24-9-6-14-40-24)28(38)30(2,3)31-21-10-11-23-22(16-21)29(39)33(13-12-26(35)36)17-25(34)32(23)4/h5-11,14-16,18,31H,12-13,17H2,1-4H3,(H,35,36)
InChIKeyCICDFXGUYHNXMN-UHFFFAOYSA-N
XLogP3.97
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 20871450) is 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is CC(C(=O)C(C)(C)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C)c1cccc(C(=O)c2ccco2)c1.
What is the InChIKey of 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is CICDFXGUYHNXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-18(19-7-5-8-20(15-19)27(37)24-9-6-14-40-24)28(38)30(2,3)31-21-10-11-23-22(16-21)29(39)33(13-12-26(35)36)17-25(34)32(23)4/h5-11,14-16,18,31H,12-13,17H2,1-4H3,(H,35,36).
What are the key properties of 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 545.59 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[3-(furan-2-carbonyl)phenyl]-2-methyl-3-oxopentan-2-yl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 20871450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).