N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide

C27H32ClFN4O4 — CID 167167201

IUPACN-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
SMILESCOc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCCNC(N)CF)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H32ClFN4O4/c1-36-23-7-3-5-18-13-21(24(37-2)14-20(18)23)26(34)33-22(6-4-12-31-25(30)15-29)27(35)32-16-17-8-10-19(28)11-9-17/h3,5,7-11,13-14,22,25,31H,4,6,12,15-16,30H2,1-2H3,(H,32,35)(H,33,34)/t22-,25?/m0/s1
InChIKeyJTSLRMUSTFBSOX-XADRRFQNSA-N
MW531.03 g/mol
LogP3.55
Rot. Bonds13

About N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide

N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide (PubChem CID 167167201) has the molecular formula C27H32ClFN4O4 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
PubChem CID167167201
Molecular FormulaC27H32ClFN4O4
Molecular Weight531.03 g/mol
Exact Mass530.21
IUPAC NameN-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
SMILESCOc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCCNC(N)CF)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H32ClFN4O4/c1-36-23-7-3-5-18-13-21(24(37-2)14-20(18)23)26(34)33-22(6-4-12-31-25(30)15-29)27(35)32-16-17-8-10-19(28)11-9-17/h3,5,7-11,13-14,22,25,31H,4,6,12,15-16,30H2,1-2H3,(H,32,35)(H,33,34)/t22-,25?/m0/s1
InChIKeyJTSLRMUSTFBSOX-XADRRFQNSA-N
XLogP3.55
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
CID 174218703
N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
CID 167167101
N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-fluorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
CID 167167099
N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
N-[(2S)-4-(4-chlorophenyl)-1-oxo-1-(3-phenylpropylamino)butan-2-yl]naphthalene-1-carboxamide
CID 155427764
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
N-[(4-chlorophenyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 11748334
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 91451384
N-[(4-chlorophenyl)methyl]-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 4575001
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide (CID 167167201) is N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide is COc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCCNC(N)CF)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?
The InChIKey is JTSLRMUSTFBSOX-XADRRFQNSA-N. The full InChI is InChI=1S/C27H32ClFN4O4/c1-36-23-7-3-5-18-13-21(24(37-2)14-20(18)23)26(34)33-22(6-4-12-31-25(30)15-29)27(35)32-16-17-8-10-19(28)11-9-17/h3,5,7-11,13-14,22,25,31H,4,6,12,15-16,30H2,1-2H3,(H,32,35)(H,33,34)/t22-,25?/m0/s1.
What are the key properties of N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?
N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[(1-amino-2-fluoroethyl)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide is sourced from PubChem (CID 167167201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).