2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid

C40H51FN6O9 — CID 142110577

IUPAC2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid
SMILESC=Cc1ccc(F)c(C(=O)O)c1C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C40H51FN6O9/c1-5-13-27(34(49)39(54)43-21-29(48)46-32(35(42)50)24-14-9-7-10-15-24)44-36(51)28(20-22(3)4)45-38(53)33(25-16-11-8-12-17-25)47-37(52)30-23(6-2)18-19-26(41)31(30)40(55)56/h6-7,9-10,14-15,18-19,22,25,27-28,32-33H,2,5,8,11-13,16-17,20-21H2,1,3-4H3,(H2,42,50)(H,43,54)(H,44,51)(H,45,53)(H,46,48)(H,47,52)(H,55,56)
InChIKeyGGIHYKSVAZVPGG-UHFFFAOYSA-N
MW778.88 g/mol
LogP2.69
Rot. Bonds20

About 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid

2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid (PubChem CID 142110577) has the molecular formula C40H51FN6O9 and a molecular weight of 778.88 g/mol. Its IUPAC name is 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid
PubChem CID142110577
Molecular FormulaC40H51FN6O9
Molecular Weight778.88 g/mol
Exact Mass778.37
IUPAC Name2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid
SMILESC=Cc1ccc(F)c(C(=O)O)c1C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C40H51FN6O9/c1-5-13-27(34(49)39(54)43-21-29(48)46-32(35(42)50)24-14-9-7-10-15-24)44-36(51)28(20-22(3)4)45-38(53)33(25-16-11-8-12-17-25)47-37(52)30-23(6-2)18-19-26(41)31(30)40(55)56/h6-7,9-10,14-15,18-19,22,25,27-28,32-33H,2,5,8,11-13,16-17,20-21H2,1,3-4H3,(H2,42,50)(H,43,54)(H,44,51)(H,45,53)(H,46,48)(H,47,52)(H,55,56)
InChIKeyGGIHYKSVAZVPGG-UHFFFAOYSA-N
XLogP2.69
TPSA242.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.88
LogP ≤ 52.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid?
The IUPAC name of 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid (CID 142110577) is 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid?
The canonical SMILES for 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid is C=Cc1ccc(F)c(C(=O)O)c1C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid?
The InChIKey is GGIHYKSVAZVPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51FN6O9/c1-5-13-27(34(49)39(54)43-21-29(48)46-32(35(42)50)24-14-9-7-10-15-24)44-36(51)28(20-22(3)4)45-38(53)33(25-16-11-8-12-17-25)47-37(52)30-23(6-2)18-19-26(41)31(30)40(55)56/h6-7,9-10,14-15,18-19,22,25,27-28,32-33H,2,5,8,11-13,16-17,20-21H2,1,3-4H3,(H2,42,50)(H,43,54)(H,44,51)(H,45,53)(H,46,48)(H,47,52)(H,55,56).
What are the key properties of 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid?
2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid has a molecular weight of 778.88 g/mol, XLogP of 2.69, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid is sourced from PubChem (CID 142110577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).