CID 131999771

C51H61Cl2N7O9 — CID 131999771

IUPAC—
SMILESO=C1CCC(N2Cc3c(NCCOCCOCCOCCNC(=O)C4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H61Cl2N7O9/c52-33-7-4-6-32(28-33)43-44(59-50(18-2-1-3-19-50)51(43)38-15-12-34(53)29-40(38)57-49(51)66)47(64)56-35-13-10-31(11-14-35)45(62)55-21-23-68-25-27-69-26-24-67-22-20-54-39-9-5-8-36-37(39)30-60(48(36)65)41-16-17-42(61)58-46(41)63/h4-9,12,15,28-29,31,35,41,43-44,54,59H,1-3,10-11,13-14,16-27,30H2,(H,55,62)(H,56,64)(H,57,66)(H,58,61,63)/t31?,35?,41?,43-,44+,51+/m0/s1
InChIKeyDKKACOXLRLQJDD-YNZYZPCJSA-N
MW986.99 g/mol
LogP5.36
Rot. Bonds18

About CID 131999771

CID 131999771 (PubChem CID 131999771) has the molecular formula C51H61Cl2N7O9 and a molecular weight of 986.99 g/mol.

Molecular Properties

Compound NameCID 131999771
PubChem CID131999771
Molecular FormulaC51H61Cl2N7O9
Molecular Weight986.99 g/mol
Exact Mass985.39
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(NCCOCCOCCOCCNC(=O)C4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H61Cl2N7O9/c52-33-7-4-6-32(28-33)43-44(59-50(18-2-1-3-19-50)51(43)38-15-12-34(53)29-40(38)57-49(51)66)47(64)56-35-13-10-31(11-14-35)45(62)55-21-23-68-25-27-69-26-24-67-22-20-54-39-9-5-8-36-37(39)30-60(48(36)65)41-16-17-42(61)58-46(41)63/h4-9,12,15,28-29,31,35,41,43-44,54,59H,1-3,10-11,13-14,16-27,30H2,(H,55,62)(H,56,64)(H,57,66)(H,58,61,63)/t31?,35?,41?,43-,44+,51+/m0/s1
InChIKeyDKKACOXLRLQJDD-YNZYZPCJSA-N
XLogP5.36
TPSA205.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500986.99
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

(2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-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 131999687
(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 155511728
CID 155511728
(2'R,3R,3'R)-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-2-hydroxy-5',5'-dimethyl-3'-phenylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 167267206
CID 139600332
CID 139600332
CID 146461115
CID 146461115
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 153375812
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258
CID 172946225
CID 172946225
CID 167537576
CID 167537576
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
CID 138611911
CID 138611911

Frequently Asked Questions

What is the IUPAC name of CID 131999771?
The IUPAC name of CID 131999771 (CID 131999771) is not available.
What is the SMILES notation for CID 131999771?
The canonical SMILES for CID 131999771 is O=C1CCC(N2Cc3c(NCCOCCOCCOCCNC(=O)C4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 131999771?
The InChIKey is DKKACOXLRLQJDD-YNZYZPCJSA-N. The full InChI is InChI=1S/C51H61Cl2N7O9/c52-33-7-4-6-32(28-33)43-44(59-50(18-2-1-3-19-50)51(43)38-15-12-34(53)29-40(38)57-49(51)66)47(64)56-35-13-10-31(11-14-35)45(62)55-21-23-68-25-27-69-26-24-67-22-20-54-39-9-5-8-36-37(39)30-60(48(36)65)41-16-17-42(61)58-46(41)63/h4-9,12,15,28-29,31,35,41,43-44,54,59H,1-3,10-11,13-14,16-27,30H2,(H,55,62)(H,56,64)(H,57,66)(H,58,61,63)/t31?,35?,41?,43-,44+,51+/m0/s1.
What are the key properties of CID 131999771?
CID 131999771 has a molecular weight of 986.99 g/mol, XLogP of 5.36, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131999771 is sourced from PubChem (CID 131999771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).