benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C38H43N3O7 — CID 3294764

IUPACbenzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESC=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1)C1CCCC1
InChIInChI=1S/C38H43N3O7/c1-2-20-40(30-10-6-7-11-30)23-32-21-34(28-14-12-26(24-42)13-15-28)48-37(47-32)29-16-18-31(19-17-29)41-35(43)22-33(36(41)44)39-38(45)46-25-27-8-4-3-5-9-27/h2-5,8-9,12-19,30,32-34,37,42H,1,6-7,10-11,20-25H2,(H,39,45)
InChIKeyFZAXKZPJJMDAIQ-UHFFFAOYSA-N
MW653.78 g/mol
LogP5.71
Rot. Bonds12

About benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 3294764) has the molecular formula C38H43N3O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
PubChem CID3294764
Molecular FormulaC38H43N3O7
Molecular Weight653.78 g/mol
Exact Mass653.31
IUPAC Namebenzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESC=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1)C1CCCC1
InChIInChI=1S/C38H43N3O7/c1-2-20-40(30-10-6-7-11-30)23-32-21-34(28-14-12-26(24-42)13-15-28)48-37(47-32)29-16-18-31(19-17-29)41-35(43)22-33(36(41)44)39-38(45)46-25-27-8-4-3-5-9-27/h2-5,8-9,12-19,30,32-34,37,42H,1,6-7,10-11,20-25H2,(H,39,45)
InChIKeyFZAXKZPJJMDAIQ-UHFFFAOYSA-N
XLogP5.71
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4601826
benzyl N-[1-[[2-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6694962
benzyl N-[1-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6694940
benzyl N-[1-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6704394
benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6707038
benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6707604
benzyl N-[1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6708276
benzyl N-[1-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6707332
2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4531988
benzyl N-[1-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6702810
4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707856
benzyl N-[1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 3529069

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 3294764) is benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1)C1CCCC1.
What is the InChIKey of benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The InChIKey is FZAXKZPJJMDAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O7/c1-2-20-40(30-10-6-7-11-30)23-32-21-34(28-14-12-26(24-42)13-15-28)48-37(47-32)29-16-18-31(19-17-29)41-35(43)22-33(36(41)44)39-38(45)46-25-27-8-4-3-5-9-27/h2-5,8-9,12-19,30,32-34,37,42H,1,6-7,10-11,20-25H2,(H,39,45).
What are the key properties of benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 653.78 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 3294764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).