[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate

C34H52FN7O6 — CID 118100897

IUPAC[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(/C(=N/N)NN)cc2)CC1
InChIInChI=1S/C34H52FN7O6/c1-20(2)33(45)47-21(3)48-34(46)39-28(19-35)23-9-11-25(12-10-23)32(44)42-18-17-27(22-7-5-4-6-8-22)29(42)31(43)38-26-15-13-24(14-16-26)30(40-36)41-37/h13-16,20-23,25,27-29H,4-12,17-19,36-37H2,1-3H3,(H,38,43)(H,39,46)(H,40,41)/t21-,23?,25?,27+,28-,29+/m1/s1
InChIKeyQSUDMNYGNWPWHN-VAABESGDSA-N
MW673.83 g/mol
LogP3.92
Rot. Bonds11

About [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate

[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate (PubChem CID 118100897) has the molecular formula C34H52FN7O6 and a molecular weight of 673.83 g/mol. Its IUPAC name is [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate
PubChem CID118100897
Molecular FormulaC34H52FN7O6
Molecular Weight673.83 g/mol
Exact Mass673.40
IUPAC Name[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(/C(=N/N)NN)cc2)CC1
InChIInChI=1S/C34H52FN7O6/c1-20(2)33(45)47-21(3)48-34(46)39-28(19-35)23-9-11-25(12-10-23)32(44)42-18-17-27(22-7-5-4-6-8-22)29(42)31(43)38-26-15-13-24(14-16-26)30(40-36)41-37/h13-16,20-23,25,27-29H,4-12,17-19,36-37H2,1-3H3,(H,38,43)(H,39,46)(H,40,41)/t21-,23?,25?,27+,28-,29+/m1/s1
InChIKeyQSUDMNYGNWPWHN-VAABESGDSA-N
XLogP3.92
TPSA190.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.83
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate?
The IUPAC name of [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate (CID 118100897) is [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate.
What is the SMILES notation for [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate?
The canonical SMILES for [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(/C(=N/N)NN)cc2)CC1.
What is the InChIKey of [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate?
The InChIKey is QSUDMNYGNWPWHN-VAABESGDSA-N. The full InChI is InChI=1S/C34H52FN7O6/c1-20(2)33(45)47-21(3)48-34(46)39-28(19-35)23-9-11-25(12-10-23)32(44)42-18-17-27(22-7-5-4-6-8-22)29(42)31(43)38-26-15-13-24(14-16-26)30(40-36)41-37/h13-16,20-23,25,27-29H,4-12,17-19,36-37H2,1-3H3,(H,38,43)(H,39,46)(H,40,41)/t21-,23?,25?,27+,28-,29+/m1/s1.
What are the key properties of [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate?
[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate has a molecular weight of 673.83 g/mol, XLogP of 3.92, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate is sourced from PubChem (CID 118100897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).