CID 88972534

C28H39BN4O2S — CID 88972534

IUPAC—
SMILES[B]c1ccc(CN2C[C@@H](N(Cc3cccc(C)c3)C(=O)CC(C)(C)C)C[C@H]2C(=O)N2CCNCC2)s1
InChIInChI=1S/C28H39BN4O2S/c1-20-6-5-7-21(14-20)17-33(26(34)16-28(2,3)4)22-15-24(27(35)31-12-10-30-11-13-31)32(18-22)19-23-8-9-25(29)36-23/h5-9,14,22,24,30H,10-13,15-19H2,1-4H3/t22-,24-/m0/s1
InChIKeyNALBNAURWNOBJO-UPVQGACJSA-N
MW506.53 g/mol
LogP2.69
Rot. Bonds7

About CID 88972534

CID 88972534 (PubChem CID 88972534) has the molecular formula C28H39BN4O2S and a molecular weight of 506.53 g/mol.

Molecular Properties

Compound NameCID 88972534
PubChem CID88972534
Molecular FormulaC28H39BN4O2S
Molecular Weight506.53 g/mol
Exact Mass506.29
IUPAC Name—
SMILES[B]c1ccc(CN2C[C@@H](N(Cc3cccc(C)c3)C(=O)CC(C)(C)C)C[C@H]2C(=O)N2CCNCC2)s1
InChIInChI=1S/C28H39BN4O2S/c1-20-6-5-7-21(14-20)17-33(26(34)16-28(2,3)4)22-15-24(27(35)31-12-10-30-11-13-31)32(18-22)19-23-8-9-25(29)36-23/h5-9,14,22,24,30H,10-13,15-19H2,1-4H3/t22-,24-/m0/s1
InChIKeyNALBNAURWNOBJO-UPVQGACJSA-N
XLogP2.69
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
CID 58714952
N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
CID 70790967
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 10392802
3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide
CID 23763372
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 71160175
(2S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid
CID 20578921
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
CID 70791003
N,2-dimethyl-N-[(3-methylphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 80547402
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 23740641
[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 87440579
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996

Frequently Asked Questions

What is the IUPAC name of CID 88972534?
The IUPAC name of CID 88972534 (CID 88972534) is not available.
What is the SMILES notation for CID 88972534?
The canonical SMILES for CID 88972534 is [B]c1ccc(CN2C[C@@H](N(Cc3cccc(C)c3)C(=O)CC(C)(C)C)C[C@H]2C(=O)N2CCNCC2)s1.
What is the InChIKey of CID 88972534?
The InChIKey is NALBNAURWNOBJO-UPVQGACJSA-N. The full InChI is InChI=1S/C28H39BN4O2S/c1-20-6-5-7-21(14-20)17-33(26(34)16-28(2,3)4)22-15-24(27(35)31-12-10-30-11-13-31)32(18-22)19-23-8-9-25(29)36-23/h5-9,14,22,24,30H,10-13,15-19H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of CID 88972534?
CID 88972534 has a molecular weight of 506.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88972534 is sourced from PubChem (CID 88972534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).