benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate

C32H47N5O7 — CID 146116544

IUPACbenzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
SMILESCC(C)(C)CC(=O)NCCN1CC(=O)NCC[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2CC(=O)N2CCO[C@@H](C2)C1=O
InChIInChI=1S/C32H47N5O7/c1-32(2,3)18-27(38)34-12-14-36-21-28(39)33-11-9-25-19-37(31(42)44-22-23-7-5-4-6-8-23)13-10-24(25)17-29(40)35-15-16-43-26(20-35)30(36)41/h4-8,24-26H,9-22H2,1-3H3,(H,33,39)(H,34,38)/t24-,25-,26-/m0/s1
InChIKeyYQZLOQPZJPIJOO-GSDHBNRESA-N
MW613.76 g/mol
LogP1.78
Rot. Bonds6

About benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate

benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate (PubChem CID 146116544) has the molecular formula C32H47N5O7 and a molecular weight of 613.76 g/mol. Its IUPAC name is benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
PubChem CID146116544
Molecular FormulaC32H47N5O7
Molecular Weight613.76 g/mol
Exact Mass613.35
IUPAC Namebenzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
SMILESCC(C)(C)CC(=O)NCCN1CC(=O)NCC[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2CC(=O)N2CCO[C@@H](C2)C1=O
InChIInChI=1S/C32H47N5O7/c1-32(2,3)18-27(38)34-12-14-36-21-28(39)33-11-9-25-19-37(31(42)44-22-23-7-5-4-6-8-23)13-10-24(25)17-29(40)35-15-16-43-26(20-35)30(36)41/h4-8,24-26H,9-22H2,1-3H3,(H,33,39)(H,34,38)/t24-,25-,26-/m0/s1
InChIKeyYQZLOQPZJPIJOO-GSDHBNRESA-N
XLogP1.78
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate?
The IUPAC name of benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate (CID 146116544) is benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate.
What is the SMILES notation for benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate?
The canonical SMILES for benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate is CC(C)(C)CC(=O)NCCN1CC(=O)NCC[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2CC(=O)N2CCO[C@@H](C2)C1=O.
What is the InChIKey of benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate?
The InChIKey is YQZLOQPZJPIJOO-GSDHBNRESA-N. The full InChI is InChI=1S/C32H47N5O7/c1-32(2,3)18-27(38)34-12-14-36-21-28(39)33-11-9-25-19-37(31(42)44-22-23-7-5-4-6-8-23)13-10-24(25)17-29(40)35-15-16-43-26(20-35)30(36)41/h4-8,24-26H,9-22H2,1-3H3,(H,33,39)(H,34,38)/t24-,25-,26-/m0/s1.
What are the key properties of benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate?
benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,9R,17S)-15-[2-(3,3-dimethylbutanoylamino)ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate is sourced from PubChem (CID 146116544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).