CID 167645689

C49H52N6O5 — CID 167645689

IUPAC—
SMILESC=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cc3)c2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C49H52N6O5/c1-31-36-18-13-17-32(37(36)30-55(31)40-25-26-41(56)53-45(40)58)14-7-3-12-29-50-44(57)34-21-23-35(24-22-34)51-46(59)43-42(33-15-5-2-6-16-33)49(48(54-43)27-10-4-11-28-48)38-19-8-9-20-39(38)52-47(49)60/h2,5-6,8-9,13,15-24,40,42-43,54H,1,3-4,7,10-12,14,25-30H2,(H,50,57)(H,51,59)(H,52,60)(H,53,56,58)/t40?,42-,43+,49+/m0/s1
InChIKeyNYYVGOOQNDHBPM-HCGQGMJMSA-N
MW804.99 g/mol
LogP6.71
Rot. Bonds11

About CID 167645689

CID 167645689 (PubChem CID 167645689) has the molecular formula C49H52N6O5 and a molecular weight of 804.99 g/mol.

Molecular Properties

Compound NameCID 167645689
PubChem CID167645689
Molecular FormulaC49H52N6O5
Molecular Weight804.99 g/mol
Exact Mass804.40
IUPAC Name—
SMILESC=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cc3)c2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C49H52N6O5/c1-31-36-18-13-17-32(37(36)30-55(31)40-25-26-41(56)53-45(40)58)14-7-3-12-29-50-44(57)34-21-23-35(24-22-34)51-46(59)43-42(33-15-5-2-6-16-33)49(48(54-43)27-10-4-11-28-48)38-19-8-9-20-39(38)52-47(49)60/h2,5-6,8-9,13,15-24,40,42-43,54H,1,3-4,7,10-12,14,25-30H2,(H,50,57)(H,51,59)(H,52,60)(H,53,56,58)/t40?,42-,43+,49+/m0/s1
InChIKeyNYYVGOOQNDHBPM-HCGQGMJMSA-N
XLogP6.71
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 167701315
CID 167701315
CID 139600332
CID 139600332
(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
CID 131999502
CID 172946225
CID 172946225
(2'R,3R,3'R)-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 167633784
CID 167537576
CID 167537576
CID 155511728
CID 155511728
CID 131999524
CID 131999524
CID 138611911
CID 138611911
CID 165030262
CID 165030262
CID 167267637
CID 167267637
tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate
CID 166753235

Frequently Asked Questions

What is the IUPAC name of CID 167645689?
The IUPAC name of CID 167645689 (CID 167645689) is not available.
What is the SMILES notation for CID 167645689?
The canonical SMILES for CID 167645689 is C=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cc3)c2CN1C1CCC(=O)NC1=O.
What is the InChIKey of CID 167645689?
The InChIKey is NYYVGOOQNDHBPM-HCGQGMJMSA-N. The full InChI is InChI=1S/C49H52N6O5/c1-31-36-18-13-17-32(37(36)30-55(31)40-25-26-41(56)53-45(40)58)14-7-3-12-29-50-44(57)34-21-23-35(24-22-34)51-46(59)43-42(33-15-5-2-6-16-33)49(48(54-43)27-10-4-11-28-48)38-19-8-9-20-39(38)52-47(49)60/h2,5-6,8-9,13,15-24,40,42-43,54H,1,3-4,7,10-12,14,25-30H2,(H,50,57)(H,51,59)(H,52,60)(H,53,56,58)/t40?,42-,43+,49+/m0/s1.
What are the key properties of CID 167645689?
CID 167645689 has a molecular weight of 804.99 g/mol, XLogP of 6.71, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167645689 is sourced from PubChem (CID 167645689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).