benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate

C28H42N6O9 — CID 149433891

IUPACbenzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NOCCNC(=O)CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H42N6O9/c1-27(2,3)42-25(38)31-23(32-26(39)43-28(4,5)6)33-41-16-14-29-21(35)17-34-15-10-13-20(22(34)36)30-24(37)40-18-19-11-8-7-9-12-19/h7-9,11-12,20H,10,13-18H2,1-6H3,(H,29,35)(H,30,37)(H2,31,32,33,38,39)/t20-/m0/s1
InChIKeyDAXQKFOSHSPOQX-FQEVSTJZSA-N
MW606.68 g/mol
LogP2.36
Rot. Bonds9

About benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate

benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 149433891) has the molecular formula C28H42N6O9 and a molecular weight of 606.68 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
PubChem CID149433891
Molecular FormulaC28H42N6O9
Molecular Weight606.68 g/mol
Exact Mass606.30
IUPAC Namebenzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NOCCNC(=O)CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H42N6O9/c1-27(2,3)42-25(38)31-23(32-26(39)43-28(4,5)6)33-41-16-14-29-21(35)17-34-15-10-13-20(22(34)36)30-24(37)40-18-19-11-8-7-9-12-19/h7-9,11-12,20H,10,13-18H2,1-6H3,(H,29,35)(H,30,37)(H2,31,32,33,38,39)/t20-/m0/s1
InChIKeyDAXQKFOSHSPOQX-FQEVSTJZSA-N
XLogP2.36
TPSA185.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
benzyl (NZ)-N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 87869730
benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 54569138
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 11281209

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate (CID 149433891) is benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC(=NOCCNC(=O)CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
The InChIKey is DAXQKFOSHSPOQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H42N6O9/c1-27(2,3)42-25(38)31-23(32-26(39)43-28(4,5)6)33-41-16-14-29-21(35)17-34-15-10-13-20(22(34)36)30-24(37)40-18-19-11-8-7-9-12-19/h7-9,11-12,20H,10,13-18H2,1-6H3,(H,29,35)(H,30,37)(H2,31,32,33,38,39)/t20-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate?
benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 606.68 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 149433891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).