[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate

C53H57F6N4O8P — CID 90082786

IUPAC[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCN2C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C53H57F6N4O8P/c1-35-28-36(2)46(44(29-35)71-72(67,69-32-37-16-8-5-9-17-37)70-33-38-18-10-6-11-19-38)51(3,4)30-45(64)68-34-63-43-23-15-14-22-42(43)47(39-20-12-7-13-21-39)62-49(50(63)66)61-31-40(24-26-52(54,55)56)41(48(60)65)25-27-53(57,58)59/h5-23,28-29,40-41,49,61H,24-27,30-34H2,1-4H3,(H2,60,65)/t40-,41-,49-/m0/s1
InChIKeyNZDUPWGNJUIFRK-GUNZWIIFSA-N
MW1023.02 g/mol
LogP11.59
Rot. Bonds23

About [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate

[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate (PubChem CID 90082786) has the molecular formula C53H57F6N4O8P and a molecular weight of 1023.02 g/mol. Its IUPAC name is [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate
PubChem CID90082786
Molecular FormulaC53H57F6N4O8P
Molecular Weight1023.02 g/mol
Exact Mass1022.38
IUPAC Name[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCN2C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C53H57F6N4O8P/c1-35-28-36(2)46(44(29-35)71-72(67,69-32-37-16-8-5-9-17-37)70-33-38-18-10-6-11-19-38)51(3,4)30-45(64)68-34-63-43-23-15-14-22-42(43)47(39-20-12-7-13-21-39)62-49(50(63)66)61-31-40(24-26-52(54,55)56)41(48(60)65)25-27-53(57,58)59/h5-23,28-29,40-41,49,61H,24-27,30-34H2,1-4H3,(H2,60,65)/t40-,41-,49-/m0/s1
InChIKeyNZDUPWGNJUIFRK-GUNZWIIFSA-N
XLogP11.59
TPSA158.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.02
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate?
The IUPAC name of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate (CID 90082786) is [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate.
What is the SMILES notation for [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate?
The canonical SMILES for [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate is Cc1cc(C)c(C(C)(C)CC(=O)OCN2C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1.
What is the InChIKey of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate?
The InChIKey is NZDUPWGNJUIFRK-GUNZWIIFSA-N. The full InChI is InChI=1S/C53H57F6N4O8P/c1-35-28-36(2)46(44(29-35)71-72(67,69-32-37-16-8-5-9-17-37)70-33-38-18-10-6-11-19-38)51(3,4)30-45(64)68-34-63-43-23-15-14-22-42(43)47(39-20-12-7-13-21-39)62-49(50(63)66)61-31-40(24-26-52(54,55)56)41(48(60)65)25-27-53(57,58)59/h5-23,28-29,40-41,49,61H,24-27,30-34H2,1-4H3,(H2,60,65)/t40-,41-,49-/m0/s1.
What are the key properties of [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate?
[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate has a molecular weight of 1023.02 g/mol, XLogP of 11.59, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoate is sourced from PubChem (CID 90082786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).