tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C48H70F3N7O10Si — CID 59366802

IUPACtert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C48H70F3N7O10Si/c1-44(2,3)65-41(62)53-24-26-58(27-25-54-42(63)66-45(4,5)6)36(59)29-35(56-43(64)67-46(7,8)9)39(60)57-37(40(61)55-33-21-22-34-31(28-33)16-15-23-52-34)38(68-69(13,14)47(10,11)12)30-17-19-32(20-18-30)48(49,50)51/h15-23,28,35,37-38H,24-27,29H2,1-14H3,(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t35-,37-,38-/m0/s1
InChIKeyXPTAPPDIVLVALU-VRQIXWKPSA-N
MW990.21 g/mol
LogP8.60
Rot. Bonds17

About tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 59366802) has the molecular formula C48H70F3N7O10Si and a molecular weight of 990.21 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID59366802
Molecular FormulaC48H70F3N7O10Si
Molecular Weight990.21 g/mol
Exact Mass989.49
IUPAC Nametert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C48H70F3N7O10Si/c1-44(2,3)65-41(62)53-24-26-58(27-25-54-42(63)66-45(4,5)6)36(59)29-35(56-43(64)67-46(7,8)9)39(60)57-37(40(61)55-33-21-22-34-31(28-33)16-15-23-52-34)38(68-69(13,14)47(10,11)12)30-17-19-32(20-18-30)48(49,50)51/h15-23,28,35,37-38H,24-27,29H2,1-14H3,(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t35-,37-,38-/m0/s1
InChIKeyXPTAPPDIVLVALU-VRQIXWKPSA-N
XLogP8.60
TPSA215.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.21
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 59366802) is tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is XPTAPPDIVLVALU-VRQIXWKPSA-N. The full InChI is InChI=1S/C48H70F3N7O10Si/c1-44(2,3)65-41(62)53-24-26-58(27-25-54-42(63)66-45(4,5)6)36(59)29-35(56-43(64)67-46(7,8)9)39(60)57-37(40(61)55-33-21-22-34-31(28-33)16-15-23-52-34)38(68-69(13,14)47(10,11)12)30-17-19-32(20-18-30)48(49,50)51/h15-23,28,35,37-38H,24-27,29H2,1-14H3,(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t35-,37-,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 990.21 g/mol, XLogP of 8.60, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 59366802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).