cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate

C38H47Cl2N3O9 — CID 158941441

IUPACcyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC2CCCC2)c1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C38H47Cl2N3O9/c1-37(2,3)51-31(45)21-25(42-36(49)52-38(4,5)6)20-23-11-9-12-24(19-23)33(46)41-22-26(44)17-18-30(35(48)50-27-13-7-8-14-27)43-34(47)32-28(39)15-10-16-29(32)40/h9-12,15-16,19,27,30H,7-8,13-14,17-18,20-22H2,1-6H3,(H,41,46)(H,43,47)/t30-/m0/s1
InChIKeyMMKRKZKIOPKHBT-PMERELPUSA-N
MW760.71 g/mol
LogP7.01
Rot. Bonds14

About cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate

cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate (PubChem CID 158941441) has the molecular formula C38H47Cl2N3O9 and a molecular weight of 760.71 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
PubChem CID158941441
Molecular FormulaC38H47Cl2N3O9
Molecular Weight760.71 g/mol
Exact Mass759.27
IUPAC Namecyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC2CCCC2)c1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C38H47Cl2N3O9/c1-37(2,3)51-31(45)21-25(42-36(49)52-38(4,5)6)20-23-11-9-12-24(19-23)33(46)41-22-26(44)17-18-30(35(48)50-27-13-7-8-14-27)43-34(47)32-28(39)15-10-16-29(32)40/h9-12,15-16,19,27,30H,7-8,13-14,17-18,20-22H2,1-6H3,(H,41,46)(H,43,47)/t30-/m0/s1
InChIKeyMMKRKZKIOPKHBT-PMERELPUSA-N
XLogP7.01
TPSA166.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.71
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
CID 158512984
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159130708
methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
CID 157121603
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 158525493
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
CID 158497937
tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 156688558
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10349654
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159821664
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid
CID 157392044
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
The IUPAC name of cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate (CID 158941441) is cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
The canonical SMILES for cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate is CC(C)(C)OC(=O)CC(Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC2CCCC2)c1)=NC(=O)OC(C)(C)C.
What is the InChIKey of cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
The InChIKey is MMKRKZKIOPKHBT-PMERELPUSA-N. The full InChI is InChI=1S/C38H47Cl2N3O9/c1-37(2,3)51-31(45)21-25(42-36(49)52-38(4,5)6)20-23-11-9-12-24(19-23)33(46)41-22-26(44)17-18-30(35(48)50-27-13-7-8-14-27)43-34(47)32-28(39)15-10-16-29(32)40/h9-12,15-16,19,27,30H,7-8,13-14,17-18,20-22H2,1-6H3,(H,41,46)(H,43,47)/t30-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate has a molecular weight of 760.71 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 158941441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).