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

C45H61F3N8O11 — CID 59366975

IUPACtert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C45H61F3N8O11/c1-42(2,3)65-39(62)49-18-20-56(21-19-50-40(63)66-43(4,5)6)35(58)24-33(54-38(61)34(26-57)55-41(64)67-44(7,8)9)37(60)53-32(22-27-14-16-29(17-15-27)45(46,47)48)36(59)52-30-23-28-12-10-11-13-31(28)51-25-30/h10-17,23,25,32-34,57H,18-22,24,26H2,1-9H3,(H,49,62)(H,50,63)(H,52,59)(H,53,60)(H,54,61)(H,55,64)/t32-,33-,34+/m0/s1
InChIKeyKAUNHIICIKKUHI-DHWXLLNHSA-N
MW947.02 g/mol
LogP4.56
Rot. Bonds18

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

tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 59366975) has the molecular formula C45H61F3N8O11 and a molecular weight of 947.02 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID59366975
Molecular FormulaC45H61F3N8O11
Molecular Weight947.02 g/mol
Exact Mass946.44
IUPAC Nametert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C45H61F3N8O11/c1-42(2,3)65-39(62)49-18-20-56(21-19-50-40(63)66-43(4,5)6)35(58)24-33(54-38(61)34(26-57)55-41(64)67-44(7,8)9)37(60)53-32(22-27-14-16-29(17-15-27)45(46,47)48)36(59)52-30-23-28-12-10-11-13-31(28)51-25-30/h10-17,23,25,32-34,57H,18-22,24,26H2,1-9H3,(H,49,62)(H,50,63)(H,52,59)(H,53,60)(H,54,61)(H,55,64)/t32-,33-,34+/m0/s1
InChIKeyKAUNHIICIKKUHI-DHWXLLNHSA-N
XLogP4.56
TPSA255.72 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.02
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 59366975) is tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KAUNHIICIKKUHI-DHWXLLNHSA-N. The full InChI is InChI=1S/C45H61F3N8O11/c1-42(2,3)65-39(62)49-18-20-56(21-19-50-40(63)66-43(4,5)6)35(58)24-33(54-38(61)34(26-57)55-41(64)67-44(7,8)9)37(60)53-32(22-27-14-16-29(17-15-27)45(46,47)48)36(59)52-30-23-28-12-10-11-13-31(28)51-25-30/h10-17,23,25,32-34,57H,18-22,24,26H2,1-9H3,(H,49,62)(H,50,63)(H,52,59)(H,53,60)(H,54,61)(H,55,64)/t32-,33-,34+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 947.02 g/mol, XLogP of 4.56, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59366975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).