1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea

C33H50N6O5 — CID 3009309

IUPAC1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea
SMILESCNC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C33H50N6O5/c1-34-31(42)36-19-11-5-13-21-38-27(23-25-15-7-3-8-16-25)29(40)30(41)28(24-26-17-9-4-10-18-26)39(33(38)44)22-14-6-12-20-37-32(43)35-2/h3-4,7-10,15-18,27-30,40-41H,5-6,11-14,19-24H2,1-2H3,(H2,34,36,42)(H2,35,37,43)/t27-,28-,29+,30+/m1/s1
InChIKeyOYNFRQIQIBKTHH-XAZDILKDSA-N
MW610.80 g/mol
LogP2.87
Rot. Bonds16

About 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea

1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea (PubChem CID 3009309) has the molecular formula C33H50N6O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea
PubChem CID3009309
Molecular FormulaC33H50N6O5
Molecular Weight610.80 g/mol
Exact Mass610.38
IUPAC Name1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea
SMILESCNC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C33H50N6O5/c1-34-31(42)36-19-11-5-13-21-38-27(23-25-15-7-3-8-16-25)29(40)30(41)28(24-26-17-9-4-10-18-26)39(33(38)44)22-14-6-12-20-37-32(43)35-2/h3-4,7-10,15-18,27-30,40-41H,5-6,11-14,19-24H2,1-2H3,(H2,34,36,42)(H2,35,37,43)/t27-,28-,29+,30+/m1/s1
InChIKeyOYNFRQIQIBKTHH-XAZDILKDSA-N
XLogP2.87
TPSA146.27 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea?
The IUPAC name of 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea (CID 3009309) is 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea.
What is the SMILES notation for 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea?
The canonical SMILES for 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea is CNC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea?
The InChIKey is OYNFRQIQIBKTHH-XAZDILKDSA-N. The full InChI is InChI=1S/C33H50N6O5/c1-34-31(42)36-19-11-5-13-21-38-27(23-25-15-7-3-8-16-25)29(40)30(41)28(24-26-17-9-4-10-18-26)39(33(38)44)22-14-6-12-20-37-32(43)35-2/h3-4,7-10,15-18,27-30,40-41H,5-6,11-14,19-24H2,1-2H3,(H2,34,36,42)(H2,35,37,43)/t27-,28-,29+,30+/m1/s1.
What are the key properties of 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea?
1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea has a molecular weight of 610.80 g/mol, XLogP of 2.87, 16 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea is sourced from PubChem (CID 3009309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).