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

C45H50F6N4O5 — CID 5327202

IUPACN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cccc(C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C45H50F6N4O5/c46-44(47,48)35-21-13-19-33(29-35)41(58)52-23-9-3-11-25-54-37(27-31-15-5-1-6-16-31)39(56)40(57)38(28-32-17-7-2-8-18-32)55(43(54)60)26-12-4-10-24-53-42(59)34-20-14-22-36(30-34)45(49,50)51/h1-2,5-8,13-22,29-30,37-40,56-57H,3-4,9-12,23-28H2,(H,52,58)(H,53,59)/t37-,38-,39+,40+/m1/s1
InChIKeyVDZJTPNTOORHAL-WESAGZJESA-N
MW840.91 g/mol
LogP7.91
Rot. Bonds18

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

N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide (PubChem CID 5327202) has the molecular formula C45H50F6N4O5 and a molecular weight of 840.91 g/mol. Its IUPAC name is N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide
PubChem CID5327202
Molecular FormulaC45H50F6N4O5
Molecular Weight840.91 g/mol
Exact Mass840.37
IUPAC NameN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cccc(C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C45H50F6N4O5/c46-44(47,48)35-21-13-19-33(29-35)41(58)52-23-9-3-11-25-54-37(27-31-15-5-1-6-16-31)39(56)40(57)38(28-32-17-7-2-8-18-32)55(43(54)60)26-12-4-10-24-53-42(59)34-20-14-22-36(30-34)45(49,50)51/h1-2,5-8,13-22,29-30,37-40,56-57H,3-4,9-12,23-28H2,(H,52,58)(H,53,59)/t37-,38-,39+,40+/m1/s1
InChIKeyVDZJTPNTOORHAL-WESAGZJESA-N
XLogP7.91
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.91
LogP ≤ 57.91
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-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide (CID 5327202) is N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide is O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cccc(C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VDZJTPNTOORHAL-WESAGZJESA-N. The full InChI is InChI=1S/C45H50F6N4O5/c46-44(47,48)35-21-13-19-33(29-35)41(58)52-23-9-3-11-25-54-37(27-31-15-5-1-6-16-31)39(56)40(57)38(28-32-17-7-2-8-18-32)55(43(54)60)26-12-4-10-24-53-42(59)34-20-14-22-36(30-34)45(49,50)51/h1-2,5-8,13-22,29-30,37-40,56-57H,3-4,9-12,23-28H2,(H,52,58)(H,53,59)/t37-,38-,39+,40+/m1/s1.
What are the key properties of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide?
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide has a molecular weight of 840.91 g/mol, XLogP of 7.91, 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-5,6-dihydroxy-2-oxo-3-[5-[[3-(trifluoromethyl)benzoyl]amino]pentyl]-1,3-diazepan-1-yl]pentyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 5327202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).