benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate

C52H55FN8O10 — CID 177118576

IUPACbenzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate
SMILESCOc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C52H55FN8O10/c1-52(2,3)71-50(66)56-44-30-37(36-13-10-14-38(29-36)68-4)31-55-46(44)48(64)54-19-25-69-26-24-61(51(67)70-33-34-11-6-5-7-12-34)32-45(62)59-20-22-60(23-21-59)49(65)41-27-35(17-18-42(41)53)28-43-39-15-8-9-16-40(39)47(63)58-57-43/h5-18,27,29-31H,19-26,28,32-33H2,1-4H3,(H,54,64)(H,56,66)(H,58,63)
InChIKeyYAJQXZFCLRDTBR-UHFFFAOYSA-N
MW971.06 g/mol
LogP6.44
Rot. Bonds17

About benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate

benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate (PubChem CID 177118576) has the molecular formula C52H55FN8O10 and a molecular weight of 971.06 g/mol. Its IUPAC name is benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate
PubChem CID177118576
Molecular FormulaC52H55FN8O10
Molecular Weight971.06 g/mol
Exact Mass970.40
IUPAC Namebenzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate
SMILESCOc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C52H55FN8O10/c1-52(2,3)71-50(66)56-44-30-37(36-13-10-14-38(29-36)68-4)31-55-46(44)48(64)54-19-25-69-26-24-61(51(67)70-33-34-11-6-5-7-12-34)32-45(62)59-20-22-60(23-21-59)49(65)41-27-35(17-18-42(41)53)28-43-39-15-8-9-16-40(39)47(63)58-57-43/h5-18,27,29-31H,19-26,28,32-33H2,1-4H3,(H,54,64)(H,56,66)(H,58,63)
InChIKeyYAJQXZFCLRDTBR-UHFFFAOYSA-N
XLogP6.44
TPSA214.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.06
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate (CID 177118576) is benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate is COc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
The InChIKey is YAJQXZFCLRDTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN8O10/c1-52(2,3)71-50(66)56-44-30-37(36-13-10-14-38(29-36)68-4)31-55-46(44)48(64)54-19-25-69-26-24-61(51(67)70-33-34-11-6-5-7-12-34)32-45(62)59-20-22-60(23-21-59)49(65)41-27-35(17-18-42(41)53)28-43-39-15-8-9-16-40(39)47(63)58-57-43/h5-18,27,29-31H,19-26,28,32-33H2,1-4H3,(H,54,64)(H,56,66)(H,58,63).
What are the key properties of benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate?
benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 971.06 g/mol, XLogP of 6.44, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-[[5-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 177118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).