CID 176576236

C32H49ClN8O3S2 — CID 176576236

IUPAC—
SMILESCC.CC(C)(C)OC(=O)NC1(C(=O)NC(CCN2CCNCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.SS
InChIInChI=1S/C30H41ClN8O3.C2H6.H2S2/c1-29(2,3)42-28(41)37-30(10-16-39(17-11-30)26-23-8-12-33-25(23)34-20-35-26)27(40)36-24(21-4-6-22(31)7-5-21)9-15-38-18-13-32-14-19-38;2*1-2/h4-8,12,20,24,32H,9-11,13-19H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);1-2H3;1-2H
InChIKeyGZRMUJKJKRFGQW-UHFFFAOYSA-N
MW693.38 g/mol
LogP5.41
Rot. Bonds8

About CID 176576236

CID 176576236 (PubChem CID 176576236) has the molecular formula C32H49ClN8O3S2 and a molecular weight of 693.38 g/mol.

Molecular Properties

Compound NameCID 176576236
PubChem CID176576236
Molecular FormulaC32H49ClN8O3S2
Molecular Weight693.38 g/mol
Exact Mass692.31
IUPAC Name—
SMILESCC.CC(C)(C)OC(=O)NC1(C(=O)NC(CCN2CCNCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.SS
InChIInChI=1S/C30H41ClN8O3.C2H6.H2S2/c1-29(2,3)42-28(41)37-30(10-16-39(17-11-30)26-23-8-12-33-25(23)34-20-35-26)27(40)36-24(21-4-6-22(31)7-5-21)9-15-38-18-13-32-14-19-38;2*1-2/h4-8,12,20,24,32H,9-11,13-19H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);1-2H3;1-2H
InChIKeyGZRMUJKJKRFGQW-UHFFFAOYSA-N
XLogP5.41
TPSA127.51 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.38
LogP ≤ 55.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 143788153
tert-butyl 4-[[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761025
tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176576292
tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176760858
tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176761090
benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 176761006
tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate
CID 153062777
tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 146603090
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 161350899
tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176577691
[(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium
CID 176575750
tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176761078

Frequently Asked Questions

What is the IUPAC name of CID 176576236?
The IUPAC name of CID 176576236 (CID 176576236) is not available.
What is the SMILES notation for CID 176576236?
The canonical SMILES for CID 176576236 is CC.CC(C)(C)OC(=O)NC1(C(=O)NC(CCN2CCNCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.SS.
What is the InChIKey of CID 176576236?
The InChIKey is GZRMUJKJKRFGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O3.C2H6.H2S2/c1-29(2,3)42-28(41)37-30(10-16-39(17-11-30)26-23-8-12-33-25(23)34-20-35-26)27(40)36-24(21-4-6-22(31)7-5-21)9-15-38-18-13-32-14-19-38;2*1-2/h4-8,12,20,24,32H,9-11,13-19H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);1-2H3;1-2H.
What are the key properties of CID 176576236?
CID 176576236 has a molecular weight of 693.38 g/mol, XLogP of 5.41, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176576236 is sourced from PubChem (CID 176576236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).