CID 161183001

C43H44BN8O2 — CID 161183001

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1.N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1.[B]
InChIInChI=1S/C24H26N4O2.C19H18N4.B/c1-24(2,3)30-23(29)28-20(13-17-14-25-19-12-8-7-11-18(17)19)22-26-15-21(27-22)16-9-5-4-6-10-16;20-16(10-14-11-21-17-9-5-4-8-15(14)17)19-22-12-18(23-19)13-6-2-1-3-7-13;/h4-12,14-15,20,25H,13H2,1-3H3,(H,26,27)(H,28,29);1-9,11-12,16,21H,10,20H2,(H,22,23);/t20-;16-;/m11./s1
InChIKeyRAOZDCNJNNEOIT-QMCPHDCYSA-N
MW715.69 g/mol
LogP8.79
Rot. Bonds9

About CID 161183001

CID 161183001 (PubChem CID 161183001) has the molecular formula C43H44BN8O2 and a molecular weight of 715.69 g/mol.

Molecular Properties

Compound NameCID 161183001
PubChem CID161183001
Molecular FormulaC43H44BN8O2
Molecular Weight715.69 g/mol
Exact Mass715.37
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1.N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1.[B]
InChIInChI=1S/C24H26N4O2.C19H18N4.B/c1-24(2,3)30-23(29)28-20(13-17-14-25-19-12-8-7-11-18(17)19)22-26-15-21(27-22)16-9-5-4-6-10-16;20-16(10-14-11-21-17-9-5-4-8-15(14)17)19-22-12-18(23-19)13-6-2-1-3-7-13;/h4-12,14-15,20,25H,13H2,1-3H3,(H,26,27)(H,28,29);1-9,11-12,16,21H,10,20H2,(H,22,23);/t20-;16-;/m11./s1
InChIKeyRAOZDCNJNNEOIT-QMCPHDCYSA-N
XLogP8.79
TPSA153.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.69
LogP ≤ 58.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
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2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide
CID 91589642
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
N-[2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]furan-2-carboxamide
CID 22573945
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;(2S)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]butanamide
CID 159633240
ethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 155266711
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
1-(2,4-difluorophenyl)-3-[2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]urea
CID 20756647
tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 58325937
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658

Frequently Asked Questions

What is the IUPAC name of CID 161183001?
The IUPAC name of CID 161183001 (CID 161183001) is not available.
What is the SMILES notation for CID 161183001?
The canonical SMILES for CID 161183001 is CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1.N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1.[B].
What is the InChIKey of CID 161183001?
The InChIKey is RAOZDCNJNNEOIT-QMCPHDCYSA-N. The full InChI is InChI=1S/C24H26N4O2.C19H18N4.B/c1-24(2,3)30-23(29)28-20(13-17-14-25-19-12-8-7-11-18(17)19)22-26-15-21(27-22)16-9-5-4-6-10-16;20-16(10-14-11-21-17-9-5-4-8-15(14)17)19-22-12-18(23-19)13-6-2-1-3-7-13;/h4-12,14-15,20,25H,13H2,1-3H3,(H,26,27)(H,28,29);1-9,11-12,16,21H,10,20H2,(H,22,23);/t20-;16-;/m11./s1.
What are the key properties of CID 161183001?
CID 161183001 has a molecular weight of 715.69 g/mol, XLogP of 8.79, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161183001 is sourced from PubChem (CID 161183001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).