benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

C41H47N3O8 — CID 176636935

IUPACbenzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)OCc1ccccc1)N1C/C=C\CC[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O
InChIInChI=1S/C41H47N3O8/c1-41(2,3)52-37(46)25-42(4)38(47)35(24-36(45)50-26-28-16-8-6-9-17-28)44-23-15-7-10-22-34(39(44)48)43(5)40(49)51-27-33-31-20-13-11-18-29(31)30-19-12-14-21-32(30)33/h6-9,11-21,33-35H,10,22-27H2,1-5H3/b15-7-/t34-,35-/m0/s1
InChIKeyMNNXVMKTYCOXJY-VCRHJMGFSA-N
MW709.84 g/mol
LogP5.72
Rot. Bonds11

About benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 176636935) has the molecular formula C41H47N3O8 and a molecular weight of 709.84 g/mol. Its IUPAC name is benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID176636935
Molecular FormulaC41H47N3O8
Molecular Weight709.84 g/mol
Exact Mass709.34
IUPAC Namebenzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)OCc1ccccc1)N1C/C=C\CC[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O
InChIInChI=1S/C41H47N3O8/c1-41(2,3)52-37(46)25-42(4)38(47)35(24-36(45)50-26-28-16-8-6-9-17-28)44-23-15-7-10-22-34(39(44)48)43(5)40(49)51-27-33-31-20-13-11-18-29(31)30-19-12-14-21-32(30)33/h6-9,11-21,33-35H,10,22-27H2,1-5H3/b15-7-/t34-,35-/m0/s1
InChIKeyMNNXVMKTYCOXJY-VCRHJMGFSA-N
XLogP5.72
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 176636935) is benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is CN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)OCc1ccccc1)N1C/C=C\CC[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O.
What is the InChIKey of benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is MNNXVMKTYCOXJY-VCRHJMGFSA-N. The full InChI is InChI=1S/C41H47N3O8/c1-41(2,3)52-37(46)25-42(4)38(47)35(24-36(45)50-26-28-16-8-6-9-17-28)44-23-15-7-10-22-34(39(44)48)43(5)40(49)51-27-33-31-20-13-11-18-29(31)30-19-12-14-21-32(30)33/h6-9,11-21,33-35H,10,22-27H2,1-5H3/b15-7-/t34-,35-/m0/s1.
What are the key properties of benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 709.84 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 176636935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).