[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate

C30H34ClF2N5O5 — CID 158908473

IUPAC[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
SMILESCN1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc(-c3cccc(F)c3)no2)N(C)C(=O)CCc2cccc(F)c2Cl)CC1
InChIInChI=1S/C30H34ClF2N5O5/c1-36-13-15-38(16-14-36)28(40)12-10-23(37(2)27(39)11-9-20-5-4-8-24(33)29(20)31)19-42-30(41)34-26-18-25(35-43-26)21-6-3-7-22(32)17-21/h3-8,17-18,23H,9-16,19H2,1-2H3,(H,34,41)/t23-/m0/s1
InChIKeyJGIQVZRFCFEACL-QHCPKHFHSA-N
MW618.08 g/mol
LogP4.84
Rot. Bonds11

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate (PubChem CID 158908473) has the molecular formula C30H34ClF2N5O5 and a molecular weight of 618.08 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
PubChem CID158908473
Molecular FormulaC30H34ClF2N5O5
Molecular Weight618.08 g/mol
Exact Mass617.22
IUPAC Name[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
SMILESCN1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc(-c3cccc(F)c3)no2)N(C)C(=O)CCc2cccc(F)c2Cl)CC1
InChIInChI=1S/C30H34ClF2N5O5/c1-36-13-15-38(16-14-36)28(40)12-10-23(37(2)27(39)11-9-20-5-4-8-24(33)29(20)31)19-42-30(41)34-26-18-25(35-43-26)21-6-3-7-22(32)17-21/h3-8,17-18,23H,9-16,19H2,1-2H3,(H,34,41)/t23-/m0/s1
InChIKeyJGIQVZRFCFEACL-QHCPKHFHSA-N
XLogP4.84
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.08
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
CID 87431457
3-(2-chloro-3-fluorophenyl)-N-methyl-N-[(3R)-6-oxo-6-piperidin-1-ylhexan-3-yl]propanamide
CID 158504419
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147746514
bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
CID 161047181
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
CID 159286031
CID 159286031
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 161411236
CID 160796582
CID 160796582
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 159951468

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate (CID 158908473) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate.
What is the SMILES notation for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
The canonical SMILES for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate is CN1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc(-c3cccc(F)c3)no2)N(C)C(=O)CCc2cccc(F)c2Cl)CC1.
What is the InChIKey of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
The InChIKey is JGIQVZRFCFEACL-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34ClF2N5O5/c1-36-13-15-38(16-14-36)28(40)12-10-23(37(2)27(39)11-9-20-5-4-8-24(33)29(20)31)19-42-30(41)34-26-18-25(35-43-26)21-6-3-7-22(32)17-21/h3-8,17-18,23H,9-16,19H2,1-2H3,(H,34,41)/t23-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate has a molecular weight of 618.08 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate is sourced from PubChem (CID 158908473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).