(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid

C31H44N8O5 — CID 171331060

IUPAC(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
SMILESCCn1nc(C)c(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)c3nc(C)nn3CC2)c1C.O=CO
InChIInChI=1S/C30H42N8O3.CH2O2/c1-7-37-21(5)26(20(4)34-37)30(41)36-15-11-14-25(39)32-24(18-23-12-9-8-10-13-23)29(40)33-27(19(2)3)28-31-22(6)35-38(28)17-16-36;2-1-3/h8-10,12-13,19,24,27H,7,11,14-18H2,1-6H3,(H,32,39)(H,33,40);1H,(H,2,3)/t24-,27+;/m0./s1
InChIKeyJHXJXGCYQAVFBK-LHIMUUITSA-N
MW608.74 g/mol
LogP2.60
Rot. Bonds5

About (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid

(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid (PubChem CID 171331060) has the molecular formula C31H44N8O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid.

Molecular Properties

Compound Name(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
PubChem CID171331060
Molecular FormulaC31H44N8O5
Molecular Weight608.74 g/mol
Exact Mass608.34
IUPAC Name(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
SMILESCCn1nc(C)c(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)c3nc(C)nn3CC2)c1C.O=CO
InChIInChI=1S/C30H42N8O3.CH2O2/c1-7-37-21(5)26(20(4)34-37)30(41)36-15-11-14-25(39)32-24(18-23-12-9-8-10-13-23)29(40)33-27(19(2)3)28-31-22(6)35-38(28)17-16-36;2-1-3/h8-10,12-13,19,24,27H,7,11,14-18H2,1-6H3,(H,32,39)(H,33,40);1H,(H,2,3)/t24-,27+;/m0./s1
InChIKeyJHXJXGCYQAVFBK-LHIMUUITSA-N
XLogP2.60
TPSA164.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid?
The IUPAC name of (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid (CID 171331060) is (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid.
What is the SMILES notation for (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid?
The canonical SMILES for (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid is CCn1nc(C)c(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)c3nc(C)nn3CC2)c1C.O=CO.
What is the InChIKey of (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid?
The InChIKey is JHXJXGCYQAVFBK-LHIMUUITSA-N. The full InChI is InChI=1S/C30H42N8O3.CH2O2/c1-7-37-21(5)26(20(4)34-37)30(41)36-15-11-14-25(39)32-24(18-23-12-9-8-10-13-23)29(40)33-27(19(2)3)28-31-22(6)35-38(28)17-16-36;2-1-3/h8-10,12-13,19,24,27H,7,11,14-18H2,1-6H3,(H,32,39)(H,33,40);1H,(H,2,3)/t24-,27+;/m0./s1.
What are the key properties of (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid?
(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid has a molecular weight of 608.74 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid is sourced from PubChem (CID 171331060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).