N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide

C49H54F2N4O6 — CID 135294016

IUPACN-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide
SMILESCC(=O)CC(C)(C)NC(=O)c1ccc(-c2cc(C(=O)NC3CC3CC(C)C(=O)C(C)(C)NC(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)cc3)cc(F)c2C)cc1
InChIInChI=1S/C49H54F2N4O6/c1-26(43(57)49(7,8)55-47(61)33-15-11-31(12-16-33)38-20-35(22-40(50)28(38)3)44(58)52-37-17-18-37)19-34-24-42(34)53-45(59)36-21-39(29(4)41(51)23-36)30-9-13-32(14-10-30)46(60)54-48(5,6)25-27(2)56/h9-16,20-23,26,34,37,42H,17-19,24-25H2,1-8H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)
InChIKeySRVWHGVUSSJZMW-UHFFFAOYSA-N
MW832.99 g/mol
LogP8.22
Rot. Bonds16

About N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide (PubChem CID 135294016) has the molecular formula C49H54F2N4O6 and a molecular weight of 832.99 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide
PubChem CID135294016
Molecular FormulaC49H54F2N4O6
Molecular Weight832.99 g/mol
Exact Mass832.40
IUPAC NameN-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide
SMILESCC(=O)CC(C)(C)NC(=O)c1ccc(-c2cc(C(=O)NC3CC3CC(C)C(=O)C(C)(C)NC(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)cc3)cc(F)c2C)cc1
InChIInChI=1S/C49H54F2N4O6/c1-26(43(57)49(7,8)55-47(61)33-15-11-31(12-16-33)38-20-35(22-40(50)28(38)3)44(58)52-37-17-18-37)19-34-24-42(34)53-45(59)36-21-39(29(4)41(51)23-36)30-9-13-32(14-10-30)46(60)54-48(5,6)25-27(2)56/h9-16,20-23,26,34,37,42H,17-19,24-25H2,1-8H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)
InChIKeySRVWHGVUSSJZMW-UHFFFAOYSA-N
XLogP8.22
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.99
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide with MolForge

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Related Compounds

N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
CID 135294019
tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615
N-cyclopentyl-4-(3-fluoro-5-formyl-2-methylphenyl)benzamide
CID 135294028
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2-methylbutan-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 11689842
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785
N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine
CID 143308752
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
N-cyclopropyl-3-fluoro-5-[2-methoxy-4-(2-methylprop-2-enylcarbamoyl)phenyl]-4-methylbenzamide
CID 89159690

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide (CID 135294016) is N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide is CC(=O)CC(C)(C)NC(=O)c1ccc(-c2cc(C(=O)NC3CC3CC(C)C(=O)C(C)(C)NC(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)cc3)cc(F)c2C)cc1.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide?
The InChIKey is SRVWHGVUSSJZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F2N4O6/c1-26(43(57)49(7,8)55-47(61)33-15-11-31(12-16-33)38-20-35(22-40(50)28(38)3)44(58)52-37-17-18-37)19-34-24-42(34)53-45(59)36-21-39(29(4)41(51)23-36)30-9-13-32(14-10-30)46(60)54-48(5,6)25-27(2)56/h9-16,20-23,26,34,37,42H,17-19,24-25H2,1-8H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61).
What are the key properties of N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide?
N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide has a molecular weight of 832.99 g/mol, XLogP of 8.22, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 135294016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).