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

C33H40FN5O7 — CID 154813258

IUPACbenzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
SMILESO=C1CN(CCNC(=O)c2ccc(F)cc2)C(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2CCN1
InChIInChI=1S/C33H40FN5O7/c34-27-8-6-24(7-9-27)31(42)36-13-15-38-21-29(40)35-12-10-26-19-39(33(44)46-22-23-4-2-1-3-5-23)14-11-25(26)18-30(41)37-16-17-45-28(20-37)32(38)43/h1-9,25-26,28H,10-22H2,(H,35,40)(H,36,42)/t25-,26-,28-/m0/s1
InChIKeyIPKDKSRIZHJSSO-NSVAZKTRSA-N
MW637.71 g/mol
LogP1.80
Rot. Bonds6

About benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate (PubChem CID 154813258) has the molecular formula C33H40FN5O7 and a molecular weight of 637.71 g/mol. Its IUPAC name is benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
PubChem CID154813258
Molecular FormulaC33H40FN5O7
Molecular Weight637.71 g/mol
Exact Mass637.29
IUPAC Namebenzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate
SMILESO=C1CN(CCNC(=O)c2ccc(F)cc2)C(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2CCN1
InChIInChI=1S/C33H40FN5O7/c34-27-8-6-24(7-9-27)31(42)36-13-15-38-21-29(40)35-12-10-26-19-39(33(44)46-22-23-4-2-1-3-5-23)14-11-25(26)18-30(41)37-16-17-45-28(20-37)32(38)43/h1-9,25-26,28H,10-22H2,(H,35,40)(H,36,42)/t25-,26-,28-/m0/s1
InChIKeyIPKDKSRIZHJSSO-NSVAZKTRSA-N
XLogP1.80
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate (CID 154813258) is benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate is O=C1CN(CCNC(=O)c2ccc(F)cc2)C(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2CCN1.
What is the InChIKey of benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]ethyl]-2,13,16-trioxo-18-oxa-1,7,12,15-tetrazatricyclo[15.3.1.04,9]henicosane-7-carboxylate?
The InChIKey is IPKDKSRIZHJSSO-NSVAZKTRSA-N. The full InChI is InChI=1S/C33H40FN5O7/c34-27-8-6-24(7-9-27)31(42)36-13-15-38-21-29(40)35-12-10-26-19-39(33(44)46-22-23-4-2-1-3-5-23)14-11-25(26)18-30(41)37-16-17-45-28(20-37)32(38)43/h1-9,25-26,28H,10-22H2,(H,35,40)(H,36,42)/t25-,26-,28-/m0/s1.
What are the key properties of benzyl (4S,9R,17S)-15-[2-[(4-fluorobenzoyl)amino]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-[(4-fluorobenzoyl)amino]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 637.71 g/mol, XLogP of 1.80, 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-[(4-fluorobenzoyl)amino]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 154813258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).