benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate

C46H59F3N6O8 — CID 90843158

About benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate

benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate (PubChem CID 90843158) has the molecular formula C46H59F3N6O8 and a molecular weight of 881.01 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate
• PubChem CID: 90843158
• Molecular Formula: C46H59F3N6O8
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.43
• IUPAC Name: benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNCCNC(=O)OC(C)(C)C.C[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1
• InChI: InChI=1S/C32H30F3N3O4.C14H29N3O4/c1-21(18-29(39)42-20-23-6-3-2-4-7-23)30(40)38-28(15-11-22-9-12-25(13-10-22)32(33,34)35)31(41)37-26-14-16-27-24(19-26)8-5-17-36-27;1-13(2,3)20-11(18)16-9-7-15-8-10-17-12(19)21-14(4,5)6/h2-10,12-14,16-17,19,21,28H,11,15,18,20H2,1H3,(H,37,41)(H,38,40);15H,7-10H2,1-6H3,(H,16,18)(H,17,19)/t21-,28+;/m0./s1
• InChIKey: YFWOWEKLHAFSSI-BYXRVWCSSA-N
• XLogP: 7.70
• TPSA: 186.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate?

The IUPAC name of benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate (CID 90843158) is benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate.

What is the SMILES notation for benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate?

The canonical SMILES for benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCNC(=O)OC(C)(C)C.C[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.

What is the InChIKey of benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate?

The InChIKey is YFWOWEKLHAFSSI-BYXRVWCSSA-N. The full InChI is InChI=1S/C32H30F3N3O4.C14H29N3O4/c1-21(18-29(39)42-20-23-6-3-2-4-7-23)30(40)38-28(15-11-22-9-12-25(13-10-22)32(33,34)35)31(41)37-26-14-16-27-24(19-26)8-5-17-36-27;1-13(2,3)20-11(18)16-9-7-15-8-10-17-12(19)21-14(4,5)6/h2-10,12-14,16-17,19,21,28H,11,15,18,20H2,1H3,(H,37,41)(H,38,40);15H,7-10H2,1-6H3,(H,16,18)(H,17,19)/t21-,28+;/m0./s1.

What are the key properties of benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate?

benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate has a molecular weight of 881.01 g/mol, XLogP of 7.70, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-methyl-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoate;tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate is sourced from PubChem (CID 90843158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).