tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C35H60N6O9 — CID 158037727

IUPACtert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)C=[N+]=[N-].CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C18H30N4O4.C17H30N2O5/c1-18(2,3)26-17(25)20-11-7-6-10-14(15(23)12-21-19)22-16(24)13-8-4-5-9-13;1-17(2,3)24-16(23)18-11-7-6-10-13(15(21)22)19-14(20)12-8-4-5-9-12/h12-14H,4-11H2,1-3H3,(H,20,25)(H,22,24);12-13H,4-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t14-;13-/m00/s1
InChIKeyFHYSPMXVFNPQBP-ALKXEWLGSA-N
MW708.90 g/mol
LogP4.67
Rot. Bonds17

About tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 158037727) has the molecular formula C35H60N6O9 and a molecular weight of 708.90 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID158037727
Molecular FormulaC35H60N6O9
Molecular Weight708.90 g/mol
Exact Mass708.44
IUPAC Nametert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)C=[N+]=[N-].CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C18H30N4O4.C17H30N2O5/c1-18(2,3)26-17(25)20-11-7-6-10-14(15(23)12-21-19)22-16(24)13-8-4-5-9-13;1-17(2,3)24-16(23)18-11-7-6-10-13(15(21)22)19-14(20)12-8-4-5-9-12/h12-14H,4-11H2,1-3H3,(H,20,25)(H,22,24);12-13H,4-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t14-;13-/m00/s1
InChIKeyFHYSPMXVFNPQBP-ALKXEWLGSA-N
XLogP4.67
TPSA225.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.90
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
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
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 176610974
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
CID 170915432
(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
CID 101218387
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 158037727) is tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)C=[N+]=[N-].CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCCC1)C(=O)O.
What is the InChIKey of tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is FHYSPMXVFNPQBP-ALKXEWLGSA-N. The full InChI is InChI=1S/C18H30N4O4.C17H30N2O5/c1-18(2,3)26-17(25)20-11-7-6-10-14(15(23)12-21-19)22-16(24)13-8-4-5-9-13;1-17(2,3)24-16(23)18-11-7-6-10-13(15(21)22)19-14(20)12-8-4-5-9-12/h12-14H,4-11H2,1-3H3,(H,20,25)(H,22,24);12-13H,4-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t14-;13-/m00/s1.
What are the key properties of tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 708.90 g/mol, XLogP of 4.67, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 158037727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).