CID 160666069

C45H84N9O14P3S3 — CID 160666069

IUPAC—
SMILESC.C.C.C.C.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.S=PP=S
InChIInChI=1S/C20H33N5O7.C20H31N4O7PS.5CH4.P2S2/c1-22-15(20(21)30)4-2-3-8-23-17(27)14-32-13-12-31-11-9-24-16(26)7-10-25-18(28)5-6-19(25)29;1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28;;;;;;3-1-2-4/h5-6,15,22H,2-4,7-14H2,1H3,(H2,21,30)(H,23,27)(H,24,26);5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25);5*1H4;
InChIKeyRMHWFPICWXYYCY-UHFFFAOYSA-N
MW1164.34 g/mol
LogP1.97
Rot. Bonds38

About CID 160666069

CID 160666069 (PubChem CID 160666069) has the molecular formula C45H84N9O14P3S3 and a molecular weight of 1164.34 g/mol.

Molecular Properties

Compound NameCID 160666069
PubChem CID160666069
Molecular FormulaC45H84N9O14P3S3
Molecular Weight1164.34 g/mol
Exact Mass1163.45
IUPAC Name—
SMILESC.C.C.C.C.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.S=PP=S
InChIInChI=1S/C20H33N5O7.C20H31N4O7PS.5CH4.P2S2/c1-22-15(20(21)30)4-2-3-8-23-17(27)14-32-13-12-31-11-9-24-16(26)7-10-25-18(28)5-6-19(25)29;1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28;;;;;;3-1-2-4/h5-6,15,22H,2-4,7-14H2,1H3,(H2,21,30)(H,23,27)(H,24,26);5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25);5*1H4;
InChIKeyRMHWFPICWXYYCY-UHFFFAOYSA-N
XLogP1.97
TPSA312.30 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.34
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze CID 160666069 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 20710716
6-[[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 23558131
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 58587499
(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 58587500
N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58587502
N-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58587504
tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate
CID 58661615
Tert-butyl 2-[[6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate
CID 58932744
N-[2-[2-[2-[[5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932764
2-(Aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 58932771
(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 67420548

Frequently Asked Questions

What is the IUPAC name of CID 160666069?
The IUPAC name of CID 160666069 (CID 160666069) is not available.
What is the SMILES notation for CID 160666069?
The canonical SMILES for CID 160666069 is C.C.C.C.C.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.CNC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.S=PP=S.
What is the InChIKey of CID 160666069?
The InChIKey is RMHWFPICWXYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O7.C20H31N4O7PS.5CH4.P2S2/c1-22-15(20(21)30)4-2-3-8-23-17(27)14-32-13-12-31-11-9-24-16(26)7-10-25-18(28)5-6-19(25)29;1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28;;;;;;3-1-2-4/h5-6,15,22H,2-4,7-14H2,1H3,(H2,21,30)(H,23,27)(H,24,26);5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25);5*1H4;.
What are the key properties of CID 160666069?
CID 160666069 has a molecular weight of 1164.34 g/mol, XLogP of 1.97, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160666069 is sourced from PubChem (CID 160666069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).