(3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid

C30H34ClF3N6O9 — CID 154537889

IUPAC(3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
SMILESCC(C)COC(=O)NC1CCC(=O)N2CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C30H34ClF3N6O9/c1-16(2)14-49-29(47)36-19-9-10-24(42)38-11-3-4-21(40(38)28(19)46)27(45)35-20(12-26(43)44)22(41)15-48-25-13-23(30(32,33)34)37-39(25)18-7-5-17(31)6-8-18/h5-8,13,16,19-21H,3-4,9-12,14-15H2,1-2H3,(H,35,45)(H,36,47)(H,43,44)/t19?,20-,21?/m0/s1
InChIKeyUAXHVONIEHAXGN-KBWCOIMZSA-N
MW715.08 g/mol
LogP2.73
Rot. Bonds12

About (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid

(3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 154537889) has the molecular formula C30H34ClF3N6O9 and a molecular weight of 715.08 g/mol. Its IUPAC name is (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
PubChem CID154537889
Molecular FormulaC30H34ClF3N6O9
Molecular Weight715.08 g/mol
Exact Mass714.20
IUPAC Name(3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
SMILESCC(C)COC(=O)NC1CCC(=O)N2CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C30H34ClF3N6O9/c1-16(2)14-49-29(47)36-19-9-10-24(42)38-11-3-4-21(40(38)28(19)46)27(45)35-20(12-26(43)44)22(41)15-48-25-13-23(30(32,33)34)37-39(25)18-7-5-17(31)6-8-18/h5-8,13,16,19-21H,3-4,9-12,14-15H2,1-2H3,(H,35,45)(H,36,47)(H,43,44)/t19?,20-,21?/m0/s1
InChIKeyUAXHVONIEHAXGN-KBWCOIMZSA-N
XLogP2.73
TPSA189.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.08
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid (CID 154537889) is (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid is CC(C)COC(=O)NC1CCC(=O)N2CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)N2C1=O.
What is the InChIKey of (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is UAXHVONIEHAXGN-KBWCOIMZSA-N. The full InChI is InChI=1S/C30H34ClF3N6O9/c1-16(2)14-49-29(47)36-19-9-10-24(42)38-11-3-4-21(40(38)28(19)46)27(45)35-20(12-26(43)44)22(41)15-48-25-13-23(30(32,33)34)37-39(25)18-7-5-17(31)6-8-18/h5-8,13,16,19-21H,3-4,9-12,14-15H2,1-2H3,(H,35,45)(H,36,47)(H,43,44)/t19?,20-,21?/m0/s1.
What are the key properties of (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
(3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 715.08 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[[7-(2-methylpropoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 154537889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).