tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C58H63F3N8O9 — CID 59367014

About tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 59367014) has the molecular formula C58H63F3N8O9 and a molecular weight of 1073.18 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
• PubChem CID: 59367014
• Molecular Formula: C58H63F3N8O9
• Molecular Weight: 1073.18 g/mol
• Exact Mass: 1072.47
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C58H63F3N8O9/c1-57(2,3)78-56(76)68-49(38-77-37-40-15-7-4-8-16-40)55(75)67-48(33-52(72)69(29-27-62-35-50(70)41-17-9-5-10-18-41)30-28-63-36-51(71)42-19-11-6-12-20-42)54(74)66-47(31-39-23-25-44(26-24-39)58(59,60)61)53(73)65-45-32-43-21-13-14-22-46(43)64-34-45/h4-26,32,34,47-49,62-63H,27-31,33,35-38H2,1-3H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t47-,48-,49+/m0/s1
• InChIKey: KVEARFQXNYFTIL-ALKIKZFASA-N
• XLogP: 6.68
• TPSA: 226.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.18
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 59367014) is tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)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-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The InChIKey is KVEARFQXNYFTIL-ALKIKZFASA-N. The full InChI is InChI=1S/C58H63F3N8O9/c1-57(2,3)78-56(76)68-49(38-77-37-40-15-7-4-8-16-40)55(75)67-48(33-52(72)69(29-27-62-35-50(70)41-17-9-5-10-18-41)30-28-63-36-51(71)42-19-11-6-12-20-42)54(74)66-47(31-39-23-25-44(26-24-39)58(59,60)61)53(73)65-45-32-43-21-13-14-22-46(43)64-34-45/h4-26,32,34,47-49,62-63H,27-31,33,35-38H2,1-3H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t47-,48-,49+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 1073.18 g/mol, XLogP of 6.68, 27 rotatable bonds, 6 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-(phenacylamino)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]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 59367014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).