CID 123204941

C32H32BN5O4 — CID 123204941

IUPAC—
SMILES[B]c1ccc2c(CN3C(=O)C(NC(=O)C(C)NC)CN(C(=O)c4ccc(N)cc4)c4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C32H32BN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39)
InChIKeyAHADFXYDJUTQBV-UHFFFAOYSA-N
MW561.45 g/mol
LogP2.51
Rot. Bonds7

About CID 123204941

CID 123204941 (PubChem CID 123204941) has the molecular formula C32H32BN5O4 and a molecular weight of 561.45 g/mol.

Molecular Properties

Compound NameCID 123204941
PubChem CID123204941
Molecular FormulaC32H32BN5O4
Molecular Weight561.45 g/mol
Exact Mass561.25
IUPAC Name—
SMILES[B]c1ccc2c(CN3C(=O)C(NC(=O)C(C)NC)CN(C(=O)c4ccc(N)cc4)c4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C32H32BN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39)
InChIKeyAHADFXYDJUTQBV-UHFFFAOYSA-N
XLogP2.51
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(3S)-1-(4-aminobenzoyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate;hydrochloride
CID 118076943
N-[(3S)-1-(4-acetamidobenzoyl)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 135305117
N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076820
(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 126489691
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-methylsulfonylbenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711480
N-[1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077143
N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118076745
N-[1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076777
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077139
2-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
CID 118076985
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118077083
N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077215

Frequently Asked Questions

What is the IUPAC name of CID 123204941?
The IUPAC name of CID 123204941 (CID 123204941) is not available.
What is the SMILES notation for CID 123204941?
The canonical SMILES for CID 123204941 is [B]c1ccc2c(CN3C(=O)C(NC(=O)C(C)NC)CN(C(=O)c4ccc(N)cc4)c4ccccc43)c(OC)ccc2c1.
What is the InChIKey of CID 123204941?
The InChIKey is AHADFXYDJUTQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39).
What are the key properties of CID 123204941?
CID 123204941 has a molecular weight of 561.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123204941 is sourced from PubChem (CID 123204941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).