benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate

C19H25N5O4 — CID 10318037

IUPACbenzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2)C1=O
InChIInChI=1S/C19H25N5O4/c20-18(23-19(27)28-12-13-6-2-1-3-7-13)24-11-5-9-15(17(24)26)22-16(25)14-8-4-10-21-14/h1-3,6-7,14-15,21H,4-5,8-12H2,(H,22,25)(H2,20,23,27)/t14-,15-/m0/s1
InChIKeyIVFWFWFWCYQSQQ-GJZGRUSLSA-N
MW387.44 g/mol
LogP0.50
Rot. Bonds4

About benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate

benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate (PubChem CID 10318037) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
PubChem CID10318037
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Namebenzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2)C1=O
InChIInChI=1S/C19H25N5O4/c20-18(23-19(27)28-12-13-6-2-1-3-7-13)24-11-5-9-15(17(24)26)22-16(25)14-8-4-10-21-14/h1-3,6-7,14-15,21H,4-5,8-12H2,(H,22,25)(H2,20,23,27)/t14-,15-/m0/s1
InChIKeyIVFWFWFWCYQSQQ-GJZGRUSLSA-N
XLogP0.50
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
CID 10414328
benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 22489549
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
CID 129137633
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl (2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidine-1-carboxylate;(2S)-N-(5-bromopyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 158308438
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate (CID 10318037) is benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate is N/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2)C1=O.
What is the InChIKey of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
The InChIKey is IVFWFWFWCYQSQQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25N5O4/c20-18(23-19(27)28-12-13-6-2-1-3-7-13)24-11-5-9-15(17(24)26)22-16(25)14-8-4-10-21-14/h1-3,6-7,14-15,21H,4-5,8-12H2,(H,22,25)(H2,20,23,27)/t14-,15-/m0/s1.
What are the key properties of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?
benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate has a molecular weight of 387.44 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 10318037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).