calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)

C58H70CaN8O10 — CID 10170574

IUPACcalcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)[O-])c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)[O-])c2)CN(C2CCCCC2)c2ccccc21.[Ca+2]
InChIInChI=1S/2C29H36N4O5.Ca/c2*1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37;/h2*7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38);/q;;+2/p-2/t2*22-;/m11./s1
InChIKeyDLRNGUKRKXEPEL-LJWMURKVSA-L
MW1079.32 g/mol
LogP6.30
Rot. Bonds12

About calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)

calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate) (PubChem CID 10170574) has the molecular formula C58H70CaN8O10 and a molecular weight of 1079.32 g/mol. Its IUPAC name is calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate).

Molecular Properties

Compound Namecalcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)
PubChem CID10170574
Molecular FormulaC58H70CaN8O10
Molecular Weight1079.32 g/mol
Exact Mass1078.48
IUPAC Namecalcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)[O-])c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)[O-])c2)CN(C2CCCCC2)c2ccccc21.[Ca+2]
InChIInChI=1S/2C29H36N4O5.Ca/c2*1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37;/h2*7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38);/q;;+2/p-2/t2*22-;/m11./s1
InChIKeyDLRNGUKRKXEPEL-LJWMURKVSA-L
XLogP6.30
TPSA243.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.32
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate) with MolForge

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Related Compounds

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CID 51353551
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3-[[1-(1-Adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
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CID 10651325
2-{3-[3-(3-Benzoyl-phenyl)-ureido]-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl}-N-isopropyl-N-phenyl-acetamide
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3-[[1-Cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
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3-[[2,4-Dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 44328895
5-[3-[1-(2-toluoylmethyl)-2-oxo-5-(3,3-dimethylbutanoyl)-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]-2-methylbenzoic acid
CID 21201951
3-[[5-(1-Adamantyl)-1-methyl-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
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3-[[[[(3R)-2,3,4,5-Tetrahydro-1-[2-[(1-methylethyl)phenylamino]-2-oxoethyl]-2,4-dioxo-5-phenyl-1H-1,5-benzodiazepin-3-yl]amino]carbonyl]amino]benzoic acid
CID 124303500

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)?
The IUPAC name of calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate) (CID 10170574) is calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate).
What is the SMILES notation for calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)?
The canonical SMILES for calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate) is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)[O-])c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)[O-])c2)CN(C2CCCCC2)c2ccccc21.[Ca+2].
What is the InChIKey of calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)?
The InChIKey is DLRNGUKRKXEPEL-LJWMURKVSA-L. The full InChI is InChI=1S/2C29H36N4O5.Ca/c2*1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37;/h2*7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38);/q;;+2/p-2/t2*22-;/m11./s1.
What are the key properties of calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate)?
calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate) has a molecular weight of 1079.32 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate) is sourced from PubChem (CID 10170574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).