tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C42H68N6O7 — CID 122407428

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 122407428) has the molecular formula C42H68N6O7 and a molecular weight of 769.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 122407428
• Molecular Formula: C42H68N6O7
• Molecular Weight: 769.04 g/mol
• Exact Mass: 768.51
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC[C@H](C)CNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C42H68N6O7/c1-10-28(4)24-44-38(50)33(27(2)3)23-37(49)34(20-29-14-12-11-13-15-29)46-39(51)36(22-31-25-43-26-45-31)48(8)40(52)35(47-41(53)55-42(5,6)7)21-30-16-18-32(54-9)19-17-30/h16-19,25-29,33-37,49H,10-15,20-24H2,1-9H3,(H,43,45)(H,44,50)(H,46,51)(H,47,53)/t28-,33?,34-,35-,36-,37-/m0/s1
• InChIKey: LLUYLOPUOGSQSU-VWKMGTJZSA-N
• XLogP: 5.56
• TPSA: 174.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.04
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 122407428) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is CC[C@H](C)CNC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is LLUYLOPUOGSQSU-VWKMGTJZSA-N. The full InChI is InChI=1S/C42H68N6O7/c1-10-28(4)24-44-38(50)33(27(2)3)23-37(49)34(20-29-14-12-11-13-15-29)46-39(51)36(22-31-25-43-26-45-31)48(8)40(52)35(47-41(53)55-42(5,6)7)21-30-16-18-32(54-9)19-17-30/h16-19,25-29,33-37,49H,10-15,20-24H2,1-9H3,(H,43,45)(H,44,50)(H,46,51)(H,47,53)/t28-,33?,34-,35-,36-,37-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 769.04 g/mol, XLogP of 5.56, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122407428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).