N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide

C43H50F2N4O5 — CID 3009312

IUPACN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide
SMILESO=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C43H50F2N4O5/c44-35-21-17-33(18-22-35)41(52)46-25-9-3-11-27-48-37(29-31-13-5-1-6-14-31)39(50)40(51)38(30-32-15-7-2-8-16-32)49(43(48)54)28-12-4-10-26-47-42(53)34-19-23-36(45)24-20-34/h1-2,5-8,13-24,37-40,50-51H,3-4,9-12,25-30H2,(H,46,52)(H,47,53)/t37-,38-,39+,40+/m1/s1
InChIKeyVMAACENPBLBGNM-WESAGZJESA-N
MW740.89 g/mol
LogP6.15
Rot. Bonds18

About N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide

N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide (PubChem CID 3009312) has the molecular formula C43H50F2N4O5 and a molecular weight of 740.89 g/mol. Its IUPAC name is N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide
PubChem CID3009312
Molecular FormulaC43H50F2N4O5
Molecular Weight740.89 g/mol
Exact Mass740.37
IUPAC NameN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide
SMILESO=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C43H50F2N4O5/c44-35-21-17-33(18-22-35)41(52)46-25-9-3-11-27-48-37(29-31-13-5-1-6-14-31)39(50)40(51)38(30-32-15-7-2-8-16-32)49(43(48)54)28-12-4-10-26-47-42(53)34-19-23-36(45)24-20-34/h1-2,5-8,13-24,37-40,50-51H,3-4,9-12,25-30H2,(H,46,52)(H,47,53)/t37-,38-,39+,40+/m1/s1
InChIKeyVMAACENPBLBGNM-WESAGZJESA-N
XLogP6.15
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide?
The IUPAC name of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide (CID 3009312) is N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide is O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide?
The InChIKey is VMAACENPBLBGNM-WESAGZJESA-N. The full InChI is InChI=1S/C43H50F2N4O5/c44-35-21-17-33(18-22-35)41(52)46-25-9-3-11-27-48-37(29-31-13-5-1-6-14-31)39(50)40(51)38(30-32-15-7-2-8-16-32)49(43(48)54)28-12-4-10-26-47-42(53)34-19-23-36(45)24-20-34/h1-2,5-8,13-24,37-40,50-51H,3-4,9-12,25-30H2,(H,46,52)(H,47,53)/t37-,38-,39+,40+/m1/s1.
What are the key properties of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide?
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide has a molecular weight of 740.89 g/mol, XLogP of 6.15, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide is sourced from PubChem (CID 3009312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).