CID 89223880

C35H44BN5O7 — CID 89223880

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@H]3C(=O)OC)CC2)ccc1O
InChIInChI=1S/C35H44BN5O7/c1-47-33(44)29-7-4-15-40(29)25-11-16-38(17-12-25)32(43)31(22-23-8-9-30(42)27(36)21-23)48-35(46)39-18-13-26(14-19-39)41-20-10-24-5-2-3-6-28(24)37-34(41)45/h2-3,5-6,8-9,21,25-26,29,31,42H,4,7,10-20,22H2,1H3,(H,37,45)/t29-,31+/m0/s1
InChIKeyPGXOIEHIDQCXMW-IGYGKHONSA-N
MW657.58 g/mol
LogP2.42
Rot. Bonds7

About CID 89223880

CID 89223880 (PubChem CID 89223880) has the molecular formula C35H44BN5O7 and a molecular weight of 657.58 g/mol.

Molecular Properties

Compound NameCID 89223880
PubChem CID89223880
Molecular FormulaC35H44BN5O7
Molecular Weight657.58 g/mol
Exact Mass657.33
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@H]3C(=O)OC)CC2)ccc1O
InChIInChI=1S/C35H44BN5O7/c1-47-33(44)29-7-4-15-40(29)25-11-16-38(17-12-25)32(43)31(22-23-8-9-30(42)27(36)21-23)48-35(46)39-18-13-26(14-19-39)41-20-10-24-5-2-3-6-28(24)37-34(41)45/h2-3,5-6,8-9,21,25-26,29,31,42H,4,7,10-20,22H2,1H3,(H,37,45)/t29-,31+/m0/s1
InChIKeyPGXOIEHIDQCXMW-IGYGKHONSA-N
XLogP2.42
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.58
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848816
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294666
methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 11993421
CID 89223916
CID 89223916
CID 89227939
CID 89227939
CID 89227847
CID 89227847
CID 89223861
CID 89223861
CID 89223925
CID 89223925
CID 89224015
CID 89224015
[3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 87347155
[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294653
[(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301267

Frequently Asked Questions

What is the IUPAC name of CID 89223880?
The IUPAC name of CID 89223880 (CID 89223880) is not available.
What is the SMILES notation for CID 89223880?
The canonical SMILES for CID 89223880 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@H]3C(=O)OC)CC2)ccc1O.
What is the InChIKey of CID 89223880?
The InChIKey is PGXOIEHIDQCXMW-IGYGKHONSA-N. The full InChI is InChI=1S/C35H44BN5O7/c1-47-33(44)29-7-4-15-40(29)25-11-16-38(17-12-25)32(43)31(22-23-8-9-30(42)27(36)21-23)48-35(46)39-18-13-26(14-19-39)41-20-10-24-5-2-3-6-28(24)37-34(41)45/h2-3,5-6,8-9,21,25-26,29,31,42H,4,7,10-20,22H2,1H3,(H,37,45)/t29-,31+/m0/s1.
What are the key properties of CID 89223880?
CID 89223880 has a molecular weight of 657.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223880 is sourced from PubChem (CID 89223880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).