N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride

C43H59ClF6N4O8 — CID 159804877

IUPACN-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F.Cl.NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C24H33F3N2O5.C19H25F3N2O3.ClH/c1-24(2,3)34-23(32)28-13-7-6-10-18(29-22(31)15-8-4-5-9-15)19(30)14-33-21-17(26)12-11-16(25)20(21)27;20-13-8-9-14(21)18(17(13)22)27-11-16(25)15(7-3-4-10-23)24-19(26)12-5-1-2-6-12;/h11-12,15,18H,4-10,13-14H2,1-3H3,(H,28,32)(H,29,31);8-9,12,15H,1-7,10-11,23H2,(H,24,26);1H/t18-;15-;/m00./s1
InChIKeyXKLUJCISJOVBHC-SVLZSBBLSA-N
MW909.41 g/mol
LogP7.70
Rot. Bonds21

About N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride

N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride (PubChem CID 159804877) has the molecular formula C43H59ClF6N4O8 and a molecular weight of 909.41 g/mol. Its IUPAC name is N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
PubChem CID159804877
Molecular FormulaC43H59ClF6N4O8
Molecular Weight909.41 g/mol
Exact Mass908.39
IUPAC NameN-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F.Cl.NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C24H33F3N2O5.C19H25F3N2O3.ClH/c1-24(2,3)34-23(32)28-13-7-6-10-18(29-22(31)15-8-4-5-9-15)19(30)14-33-21-17(26)12-11-16(25)20(21)27;20-13-8-9-14(21)18(17(13)22)27-11-16(25)15(7-3-4-10-23)24-19(26)12-5-1-2-6-12;/h11-12,15,18H,4-10,13-14H2,1-3H3,(H,28,32)(H,29,31);8-9,12,15H,1-7,10-11,23H2,(H,24,26);1H/t18-;15-;/m00./s1
InChIKeyXKLUJCISJOVBHC-SVLZSBBLSA-N
XLogP7.70
TPSA175.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.41
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride with MolForge

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Related Compounds

N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 157151077
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate
CID 142307595
tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate
CID 134356535
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
[1-[[7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]carbamoyl]cyclopentyl] 2,2,2-trifluoroacetate
CID 138733385
tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
CID 158855501
tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 158037727
tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 86613077
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride?
The IUPAC name of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride (CID 159804877) is N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride.
What is the SMILES notation for N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride?
The canonical SMILES for N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F.Cl.NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F.
What is the InChIKey of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride?
The InChIKey is XKLUJCISJOVBHC-SVLZSBBLSA-N. The full InChI is InChI=1S/C24H33F3N2O5.C19H25F3N2O3.ClH/c1-24(2,3)34-23(32)28-13-7-6-10-18(29-22(31)15-8-4-5-9-15)19(30)14-33-21-17(26)12-11-16(25)20(21)27;20-13-8-9-14(21)18(17(13)22)27-11-16(25)15(7-3-4-10-23)24-19(26)12-5-1-2-6-12;/h11-12,15,18H,4-10,13-14H2,1-3H3,(H,28,32)(H,29,31);8-9,12,15H,1-7,10-11,23H2,(H,24,26);1H/t18-;15-;/m00./s1.
What are the key properties of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride?
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride has a molecular weight of 909.41 g/mol, XLogP of 7.70, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride is sourced from PubChem (CID 159804877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).