tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C42H60FN7O8 — CID 10700583

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 10700583) has the molecular formula C42H60FN7O8 and a molecular weight of 809.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 10700583
• Molecular Formula: C42H60FN7O8
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.45
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCC(=O)NCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C42H60FN7O8/c1-27(2)20-33(36(51)23-38(53)45-19-9-7-8-10-37(52)46-24-29-11-15-30(43)16-12-29)48-40(55)35(22-31-25-44-26-47-31)49-39(54)34(50-41(56)58-42(3,4)5)21-28-13-17-32(57-6)18-14-28/h11-18,25-27,33-36,51H,7-10,19-24H2,1-6H3,(H,44,47)(H,45,53)(H,46,52)(H,48,55)(H,49,54)(H,50,56)/t33-,34-,35-,36-/m0/s1
• InChIKey: YRYAFRWUSJUCAY-ZYADHFCISA-N
• XLogP: 4.00
• TPSA: 212.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 10700583) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCCCC(=O)NCc2ccc(F)cc2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is YRYAFRWUSJUCAY-ZYADHFCISA-N. The full InChI is InChI=1S/C42H60FN7O8/c1-27(2)20-33(36(51)23-38(53)45-19-9-7-8-10-37(52)46-24-29-11-15-30(43)16-12-29)48-40(55)35(22-31-25-44-26-47-31)49-39(54)34(50-41(56)58-42(3,4)5)21-28-13-17-32(57-6)18-14-28/h11-18,25-27,33-36,51H,7-10,19-24H2,1-6H3,(H,44,47)(H,45,53)(H,46,52)(H,48,55)(H,49,54)(H,50,56)/t33-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 809.98 g/mol, XLogP of 4.00, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10700583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).