tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate

C42H56F3N7O9S — CID 59366708

IUPACtert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-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](S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H56F3N7O9S/c1-39(2,3)59-36(56)47-19-21-52(22-20-48-37(57)60-40(4,5)6)31(53)24-30(50-38(58)61-41(7,8)9)34(54)51-32(33(62)25-12-14-27(15-13-25)42(43,44)45)35(55)49-28-16-17-29-26(23-28)11-10-18-46-29/h10-18,23,30,32-33,62H,19-22,24H2,1-9H3,(H,47,56)(H,48,57)(H,49,55)(H,50,58)(H,51,54)/t30-,32-,33-/m0/s1
InChIKeyOCEFTWVIHJUUFO-RGRQWMLTSA-N
MW892.01 g/mol
LogP6.51
Rot. Bonds15

About tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 59366708) has the molecular formula C42H56F3N7O9S and a molecular weight of 892.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate
PubChem CID59366708
Molecular FormulaC42H56F3N7O9S
Molecular Weight892.01 g/mol
Exact Mass891.38
IUPAC Nametert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-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](S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H56F3N7O9S/c1-39(2,3)59-36(56)47-19-21-52(22-20-48-37(57)60-40(4,5)6)31(53)24-30(50-38(58)61-41(7,8)9)34(54)51-32(33(62)25-12-14-27(15-13-25)42(43,44)45)35(55)49-28-16-17-29-26(23-28)11-10-18-46-29/h10-18,23,30,32-33,62H,19-22,24H2,1-9H3,(H,47,56)(H,48,57)(H,49,55)(H,50,58)(H,51,54)/t30-,32-,33-/m0/s1
InChIKeyOCEFTWVIHJUUFO-RGRQWMLTSA-N
XLogP6.51
TPSA206.39 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500892.01
LogP ≤ 56.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-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]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate (CID 59366708) is tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-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](S)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]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is OCEFTWVIHJUUFO-RGRQWMLTSA-N. The full InChI is InChI=1S/C42H56F3N7O9S/c1-39(2,3)59-36(56)47-19-21-52(22-20-48-37(57)60-40(4,5)6)31(53)24-30(50-38(58)61-41(7,8)9)34(54)51-32(33(62)25-12-14-27(15-13-25)42(43,44)45)35(55)49-28-16-17-29-26(23-28)11-10-18-46-29/h10-18,23,30,32-33,62H,19-22,24H2,1-9H3,(H,47,56)(H,48,57)(H,49,55)(H,50,58)(H,51,54)/t30-,32-,33-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 892.01 g/mol, XLogP of 6.51, 15 rotatable bonds, 6 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]-1,4-dioxo-1-[[(2R,3S)-1-oxo-1-(quinolin-6-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 59366708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).