benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate

C28H35N7O4 — CID 69416695

IUPACbenzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate
SMILESCC(C)CC(NNC(=O)NC=NC(=O)OCc1ccccc1)C(=O)NC1(C#N)CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H35N7O4/c1-21(2)15-24(33-34-26(37)30-20-31-27(38)39-17-23-11-7-4-8-12-23)25(36)32-28(18-29)13-14-35(19-28)16-22-9-5-3-6-10-22/h3-12,20-21,24,33H,13-17,19H2,1-2H3,(H,32,36)(H2,30,31,34,37,38)
InChIKeyADKDXXSFBYGZTA-UHFFFAOYSA-N
MW533.63 g/mol
LogP2.85
Rot. Bonds11

About benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate

benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate (PubChem CID 69416695) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate
PubChem CID69416695
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Namebenzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate
SMILESCC(C)CC(NNC(=O)NC=NC(=O)OCc1ccccc1)C(=O)NC1(C#N)CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H35N7O4/c1-21(2)15-24(33-34-26(37)30-20-31-27(38)39-17-23-11-7-4-8-12-23)25(36)32-28(18-29)13-14-35(19-28)16-22-9-5-3-6-10-22/h3-12,20-21,24,33H,13-17,19H2,1-2H3,(H,32,36)(H2,30,31,34,37,38)
InChIKeyADKDXXSFBYGZTA-UHFFFAOYSA-N
XLogP2.85
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate with MolForge

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Related Compounds

N-(1-benzyl-3-cyanopyrrolidin-3-yl)-3-cyclohexyl-2-(morpholin-2-ylamino)propanamide
CID 141163058
2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69418520
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751
2-amino-N-[3-cyano-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69416465
N-[1-[[3-cyano-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260441
2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69420315
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053
N-[1-[(1-benzyl-3-cyanoazetidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260421
4-(2-methylpropylamino)-1-(2-phenylethyl)piperidine-4-carbonitrile
CID 61006040
N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide
CID 18768959
[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589422
4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate?
The IUPAC name of benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate (CID 69416695) is benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate?
The canonical SMILES for benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate is CC(C)CC(NNC(=O)NC=NC(=O)OCc1ccccc1)C(=O)NC1(C#N)CCN(Cc2ccccc2)C1.
What is the InChIKey of benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate?
The InChIKey is ADKDXXSFBYGZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-21(2)15-24(33-34-26(37)30-20-31-27(38)39-17-23-11-7-4-8-12-23)25(36)32-28(18-29)13-14-35(19-28)16-22-9-5-3-6-10-22/h3-12,20-21,24,33H,13-17,19H2,1-2H3,(H,32,36)(H2,30,31,34,37,38).
What are the key properties of benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate?
benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate has a molecular weight of 533.63 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[[[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]carbamoylamino]methylidene]carbamate is sourced from PubChem (CID 69416695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).