benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate

C21H30N4O6 — CID 11568245

IUPACbenzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)NCCNC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H30N4O6/c1-21(2,3)31-20(29)24-16-9-12-25(18(16)27)13-17(26)22-10-11-23-19(28)30-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/t16-/m1/s1
InChIKeyYYLXSIOVDSUTME-MRXNPFEDSA-N
MW434.49 g/mol
LogP1.15
Rot. Bonds8

About benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate

benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate (PubChem CID 11568245) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
PubChem CID11568245
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Namebenzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)NCCNC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H30N4O6/c1-21(2,3)31-20(29)24-16-9-12-25(18(16)27)13-17(26)22-10-11-23-19(28)30-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/t16-/m1/s1
InChIKeyYYLXSIOVDSUTME-MRXNPFEDSA-N
XLogP1.15
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 149433891
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
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate (CID 11568245) is benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)NCCNC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate?
The InChIKey is YYLXSIOVDSUTME-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-21(2,3)31-20(29)24-16-9-12-25(18(16)27)13-17(26)22-10-11-23-19(28)30-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/t16-/m1/s1.
What are the key properties of benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate?
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate has a molecular weight of 434.49 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 11568245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).