[3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid

C45H51F3N4O8 — CID 68692328

IUPAC[3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCOC(CN(C(=O)C(C)N(C(=O)C(CN(CC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1)C(C)C)OCC
InChIInChI=1S/C45H51F3N4O8/c1-6-58-40(59-7-2)27-51(29(3)4)41(53)30(5)52(33-23-21-32(22-24-33)45(46,47)48)42(54)39(49-43(55)60-28-31-15-9-8-10-16-31)26-50(44(56)57)25-38-36-19-13-11-17-34(36)35-18-12-14-20-37(35)38/h8-24,29-30,38-40H,6-7,25-28H2,1-5H3,(H,49,55)(H,56,57)
InChIKeyYHLIUZCDBOSDNY-UHFFFAOYSA-N
MW832.92 g/mol
LogP8.15
Rot. Bonds18

About [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid

[3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 68692328) has the molecular formula C45H51F3N4O8 and a molecular weight of 832.92 g/mol. Its IUPAC name is [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid
PubChem CID68692328
Molecular FormulaC45H51F3N4O8
Molecular Weight832.92 g/mol
Exact Mass832.37
IUPAC Name[3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCOC(CN(C(=O)C(C)N(C(=O)C(CN(CC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1)C(C)C)OCC
InChIInChI=1S/C45H51F3N4O8/c1-6-58-40(59-7-2)27-51(29(3)4)41(53)30(5)52(33-23-21-32(22-24-33)45(46,47)48)42(54)39(49-43(55)60-28-31-15-9-8-10-16-31)26-50(44(56)57)25-38-36-19-13-11-17-34(36)35-18-12-14-20-37(35)38/h8-24,29-30,38-40H,6-7,25-28H2,1-5H3,(H,49,55)(H,56,57)
InChIKeyYHLIUZCDBOSDNY-UHFFFAOYSA-N
XLogP8.15
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.92
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The IUPAC name of [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid (CID 68692328) is [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid.
What is the SMILES notation for [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The canonical SMILES for [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid is CCOC(CN(C(=O)C(C)N(C(=O)C(CN(CC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1)C(C)C)OCC.
What is the InChIKey of [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The InChIKey is YHLIUZCDBOSDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F3N4O8/c1-6-58-40(59-7-2)27-51(29(3)4)41(53)30(5)52(33-23-21-32(22-24-33)45(46,47)48)42(54)39(49-43(55)60-28-31-15-9-8-10-16-31)26-50(44(56)57)25-38-36-19-13-11-17-34(36)35-18-12-14-20-37(35)38/h8-24,29-30,38-40H,6-7,25-28H2,1-5H3,(H,49,55)(H,56,57).
What are the key properties of [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
[3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 832.92 g/mol, XLogP of 8.15, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 68692328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).