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

C42H56F3N7O9 — CID 59366981

About tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-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-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 59366981) has the molecular formula C42H56F3N7O9 and a molecular weight of 859.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate
• PubChem CID: 59366981
• Molecular Formula: C42H56F3N7O9
• Molecular Weight: 859.94 g/mol
• Exact Mass: 859.41
• IUPAC Name: tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate
• SMILES: 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)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C42H56F3N7O9/c1-39(2,3)59-36(56)46-18-20-52(21-19-47-37(57)60-40(4,5)6)33(53)24-32(51-38(58)61-41(7,8)9)35(55)50-31(22-26-14-16-28(17-15-26)42(43,44)45)34(54)49-29-23-27-12-10-11-13-30(27)48-25-29/h10-17,23,25,31-32H,18-22,24H2,1-9H3,(H,46,56)(H,47,57)(H,49,54)(H,50,55)(H,51,58)/t31?,32-/m0/s1
• InChIKey: LDPGVAXYJCPOIF-JYUUXGOASA-N
• XLogP: 6.08
• TPSA: 206.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.94
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-[[1-oxo-1-(quinolin-3-ylamino)-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-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate (CID 59366981) is tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-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-[[1-oxo-1-(quinolin-3-ylamino)-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-[[1-oxo-1-(quinolin-3-ylamino)-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)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate?

The InChIKey is LDPGVAXYJCPOIF-JYUUXGOASA-N. The full InChI is InChI=1S/C42H56F3N7O9/c1-39(2,3)59-36(56)46-18-20-52(21-19-47-37(57)60-40(4,5)6)33(53)24-32(51-38(58)61-41(7,8)9)35(55)50-31(22-26-14-16-28(17-15-26)42(43,44)45)34(54)49-29-23-27-12-10-11-13-30(27)48-25-29/h10-17,23,25,31-32H,18-22,24H2,1-9H3,(H,46,56)(H,47,57)(H,49,54)(H,50,55)(H,51,58)/t31?,32-/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-[[1-oxo-1-(quinolin-3-ylamino)-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-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 859.94 g/mol, XLogP of 6.08, 15 rotatable bonds, 5 hydrogen bond donors, and 10 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-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 59366981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).