CID 59207967

C24H27BN4O3 — CID 59207967

IUPAC—
SMILES[B][C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C24H27BN4O3/c25-21(26)23(31)27-18-13-11-17-12-14-19(29(17)24(18)32)22(30)28-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-21H,11-14,26H2,(H,27,31)(H,28,30)/t17?,18-,19-,21+/m0/s1
InChIKeyLYZZWVWBYCCPML-UKMZSXBKSA-N
MW430.32 g/mol
LogP0.98
Rot. Bonds6

About CID 59207967

CID 59207967 (PubChem CID 59207967) has the molecular formula C24H27BN4O3 and a molecular weight of 430.32 g/mol.

Molecular Properties

Compound NameCID 59207967
PubChem CID59207967
Molecular FormulaC24H27BN4O3
Molecular Weight430.32 g/mol
Exact Mass430.22
IUPAC Name—
SMILES[B][C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C24H27BN4O3/c25-21(26)23(31)27-18-13-11-17-12-14-19(29(17)24(18)32)22(30)28-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-21H,11-14,26H2,(H,27,31)(H,28,30)/t17?,18-,19-,21+/m0/s1
InChIKeyLYZZWVWBYCCPML-UKMZSXBKSA-N
XLogP0.98
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(dimethylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 11562245
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride
CID 162332285
(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 143082880
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfinyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058599
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
[(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate
CID 71015055
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70845256

Frequently Asked Questions

What is the IUPAC name of CID 59207967?
The IUPAC name of CID 59207967 (CID 59207967) is not available.
What is the SMILES notation for CID 59207967?
The canonical SMILES for CID 59207967 is [B][C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of CID 59207967?
The InChIKey is LYZZWVWBYCCPML-UKMZSXBKSA-N. The full InChI is InChI=1S/C24H27BN4O3/c25-21(26)23(31)27-18-13-11-17-12-14-19(29(17)24(18)32)22(30)28-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-21H,11-14,26H2,(H,27,31)(H,28,30)/t17?,18-,19-,21+/m0/s1.
What are the key properties of CID 59207967?
CID 59207967 has a molecular weight of 430.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59207967 is sourced from PubChem (CID 59207967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).