CID 143110873

C34H44N7O4S+ — CID 143110873

IUPAC—
SMILESCOc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)C3=C(C4CC4)N(c4ccccc4)NC3)c2)cc(C(C)(C)C)cc1N[S+](C)(=O)O
InChIInChI=1S/C34H43N7O4S/c1-21-12-13-23(33(42)38-28-17-24(34(2,3)4)18-29(32(28)45-5)39-46(6,43)44)16-30(21)40(36)20-27(35)26-19-37-41(31(26)22-14-15-22)25-10-8-7-9-11-25/h7-13,16-18,20,22,37H,14-15,19,35-36H2,1-6H3,(H2-,38,39,42,43,44)/p+1/b27-20-
InChIKeyZDJRRYCJAOFXAH-OOAXWGSJSA-O
MW646.84 g/mol
LogP5.65
Rot. Bonds10

About CID 143110873

CID 143110873 (PubChem CID 143110873) has the molecular formula C34H44N7O4S+ and a molecular weight of 646.84 g/mol.

Molecular Properties

Compound NameCID 143110873
PubChem CID143110873
Molecular FormulaC34H44N7O4S+
Molecular Weight646.84 g/mol
Exact Mass646.32
IUPAC Name—
SMILESCOc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)C3=C(C4CC4)N(c4ccccc4)NC3)c2)cc(C(C)(C)C)cc1N[S+](C)(=O)O
InChIInChI=1S/C34H43N7O4S/c1-21-12-13-23(33(42)38-28-17-24(34(2,3)4)18-29(32(28)45-5)39-46(6,43)44)16-30(21)40(36)20-27(35)26-19-37-41(31(26)22-14-15-22)25-10-8-7-9-11-25/h7-13,16-18,20,22,37H,14-15,19,35-36H2,1-6H3,(H2-,38,39,42,43,44)/p+1/b27-20-
InChIKeyZDJRRYCJAOFXAH-OOAXWGSJSA-O
XLogP5.65
TPSA158.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110859
3-[amino-(2-amino-2-pyridin-2-ylethenyl)amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 163460928
3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-(5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 143110669
3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110641
3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110718
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
3-[amino-[(Z)-2-amino-2-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110739
3-[amino-[(Z)-2-amino-2-(1,3-thiazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110619
3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866
3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903953
benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate
CID 71012570
3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785

Frequently Asked Questions

What is the IUPAC name of CID 143110873?
The IUPAC name of CID 143110873 (CID 143110873) is not available.
What is the SMILES notation for CID 143110873?
The canonical SMILES for CID 143110873 is COc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)C3=C(C4CC4)N(c4ccccc4)NC3)c2)cc(C(C)(C)C)cc1N[S+](C)(=O)O.
What is the InChIKey of CID 143110873?
The InChIKey is ZDJRRYCJAOFXAH-OOAXWGSJSA-O. The full InChI is InChI=1S/C34H43N7O4S/c1-21-12-13-23(33(42)38-28-17-24(34(2,3)4)18-29(32(28)45-5)39-46(6,43)44)16-30(21)40(36)20-27(35)26-19-37-41(31(26)22-14-15-22)25-10-8-7-9-11-25/h7-13,16-18,20,22,37H,14-15,19,35-36H2,1-6H3,(H2-,38,39,42,43,44)/p+1/b27-20-.
What are the key properties of CID 143110873?
CID 143110873 has a molecular weight of 646.84 g/mol, XLogP of 5.65, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143110873 is sourced from PubChem (CID 143110873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).