CID 89223916

C34H44BN5O6 — CID 89223916

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)ccc1O
InChIInChI=1S/C34H44BN5O6/c35-28-20-23(7-8-30(28)42)21-31(32(43)37-15-10-25(11-16-37)39-14-3-5-27(41)22-39)46-34(45)38-17-12-26(13-18-38)40-19-9-24-4-1-2-6-29(24)36-33(40)44/h1-2,4,6-8,20,25-27,31,41-42H,3,5,9-19,21-22H2,(H,36,44)/t27-,31-/m1/s1
InChIKeyUYUOGOGTXHKMBX-DLFZDVPBSA-N
MW629.57 g/mol
LogP2.24
Rot. Bonds6

About CID 89223916

CID 89223916 (PubChem CID 89223916) has the molecular formula C34H44BN5O6 and a molecular weight of 629.57 g/mol.

Molecular Properties

Compound NameCID 89223916
PubChem CID89223916
Molecular FormulaC34H44BN5O6
Molecular Weight629.57 g/mol
Exact Mass629.34
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)ccc1O
InChIInChI=1S/C34H44BN5O6/c35-28-20-23(7-8-30(28)42)21-31(32(43)37-15-10-25(11-16-37)39-14-3-5-27(41)22-39)46-34(45)38-17-12-26(13-18-38)40-19-9-24-4-1-2-6-29(24)36-33(40)44/h1-2,4,6-8,20,25-27,31,41-42H,3,5,9-19,21-22H2,(H,36,44)/t27-,31-/m1/s1
InChIKeyUYUOGOGTXHKMBX-DLFZDVPBSA-N
XLogP2.24
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
CID 89227949
CID 89227949
CID 89227939
CID 89227939
CID 89224022
CID 89224022
CID 89223880
CID 89223880
CID 89227847
CID 89227847
CID 89223861
CID 89223861
CID 89224015
CID 89224015
CID 89223925
CID 89223925
CID 89227819
CID 89227819
[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68675257
CID 89227790
CID 89227790

Frequently Asked Questions

What is the IUPAC name of CID 89223916?
The IUPAC name of CID 89223916 (CID 89223916) is not available.
What is the SMILES notation for CID 89223916?
The canonical SMILES for CID 89223916 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)ccc1O.
What is the InChIKey of CID 89223916?
The InChIKey is UYUOGOGTXHKMBX-DLFZDVPBSA-N. The full InChI is InChI=1S/C34H44BN5O6/c35-28-20-23(7-8-30(28)42)21-31(32(43)37-15-10-25(11-16-37)39-14-3-5-27(41)22-39)46-34(45)38-17-12-26(13-18-38)40-19-9-24-4-1-2-6-29(24)36-33(40)44/h1-2,4,6-8,20,25-27,31,41-42H,3,5,9-19,21-22H2,(H,36,44)/t27-,31-/m1/s1.
What are the key properties of CID 89223916?
CID 89223916 has a molecular weight of 629.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223916 is sourced from PubChem (CID 89223916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).