CID 173480945

C34H42BN5O4S — CID 173480945

IUPAC—
SMILES[B]c1ccc(C(Sc2ncccc2CN2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c2ccccc2)cc1
InChIInChI=1S/C34H42BN5O4S/c1-33(2,3)43-31(41)37-30(38-32(42)44-34(4,5)6)40-21-19-39(20-22-40)23-26-13-10-18-36-29(26)45-28(24-11-8-7-9-12-24)25-14-16-27(35)17-15-25/h7-18,28H,19-23H2,1-6H3,(H,37,38,41,42)
InChIKeyXKXVCWCUYGOULN-UHFFFAOYSA-N
MW627.62 g/mol
LogP5.69
Rot. Bonds6

About CID 173480945

CID 173480945 (PubChem CID 173480945) has the molecular formula C34H42BN5O4S and a molecular weight of 627.62 g/mol.

Molecular Properties

Compound NameCID 173480945
PubChem CID173480945
Molecular FormulaC34H42BN5O4S
Molecular Weight627.62 g/mol
Exact Mass627.31
IUPAC Name—
SMILES[B]c1ccc(C(Sc2ncccc2CN2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c2ccccc2)cc1
InChIInChI=1S/C34H42BN5O4S/c1-33(2,3)43-31(41)37-30(38-32(42)44-34(4,5)6)40-21-19-39(20-22-40)23-26-13-10-18-36-29(26)45-28(24-11-8-7-9-12-24)25-14-16-27(35)17-15-25/h7-18,28H,19-23H2,1-6H3,(H,37,38,41,42)
InChIKeyXKXVCWCUYGOULN-UHFFFAOYSA-N
XLogP5.69
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
CID 138958229
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
CID 166639403
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 59647428
methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
CID 67641487
tert-butyl (NZ)-N-[[4-[4-[4-benzyl-5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 170665251
tert-butyl N-[[4-[4-[4-benzyl-5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171814
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
tert-butyl N-[(2-cyclopentylsulfanyl-3-pyridinyl)methyl]carbamate
CID 58324958
tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123

Frequently Asked Questions

What is the IUPAC name of CID 173480945?
The IUPAC name of CID 173480945 (CID 173480945) is not available.
What is the SMILES notation for CID 173480945?
The canonical SMILES for CID 173480945 is [B]c1ccc(C(Sc2ncccc2CN2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c2ccccc2)cc1.
What is the InChIKey of CID 173480945?
The InChIKey is XKXVCWCUYGOULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BN5O4S/c1-33(2,3)43-31(41)37-30(38-32(42)44-34(4,5)6)40-21-19-39(20-22-40)23-26-13-10-18-36-29(26)45-28(24-11-8-7-9-12-24)25-14-16-27(35)17-15-25/h7-18,28H,19-23H2,1-6H3,(H,37,38,41,42).
What are the key properties of CID 173480945?
CID 173480945 has a molecular weight of 627.62 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173480945 is sourced from PubChem (CID 173480945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).