tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H61N11O7 — CID 10819169

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10819169) has the molecular formula C40H61N11O7 and a molecular weight of 808.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 10819169
• Molecular Formula: C40H61N11O7
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.48
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C40H61N11O7/c1-8-24(4)34(38(56)48-30(35(42)53)16-26-19-43-21-45-26)51-33(52)18-28(41)29(14-23(2)3)47-37(55)32(17-27-20-44-22-46-27)49-36(54)31(15-25-12-10-9-11-13-25)50-39(57)58-40(5,6)7/h9-13,19-24,28-32,34H,8,14-18,41H2,1-7H3,(H2,42,53)(H,43,45)(H,44,46)(H,47,55)(H,48,56)(H,49,54)(H,50,57)(H,51,52)/t24-,28-,29-,30-,31-,32-,34-/m0/s1
• InChIKey: DOQVVFFPZMSVLG-BKKYOMMVSA-N
• XLogP: 1.29
• TPSA: 281.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10819169) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is DOQVVFFPZMSVLG-BKKYOMMVSA-N. The full InChI is InChI=1S/C40H61N11O7/c1-8-24(4)34(38(56)48-30(35(42)53)16-26-19-43-21-45-26)51-33(52)18-28(41)29(14-23(2)3)47-37(55)32(17-27-20-44-22-46-27)49-36(54)31(15-25-12-10-9-11-13-25)50-39(57)58-40(5,6)7/h9-13,19-24,28-32,34H,8,14-18,41H2,1-7H3,(H2,42,53)(H,43,45)(H,44,46)(H,47,55)(H,48,56)(H,49,54)(H,50,57)(H,51,52)/t24-,28-,29-,30-,31-,32-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 808.00 g/mol, XLogP of 1.29, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).