tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C44H67N9O6 — CID 90662807

About tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90662807) has the molecular formula C44H67N9O6 and a molecular weight of 818.08 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 90662807
• Molecular Formula: C44H67N9O6
• Molecular Weight: 818.08 g/mol
• Exact Mass: 817.52
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C44H67N9O6/c1-11-30(6)38(40(55)48-25-32-19-15-16-20-46-32)52-41(56)37(29(4)5)47-26-34(21-28(2)3)50-39(54)36(23-33-24-45-27-49-33)53(10)42(57)35(22-31-17-13-12-14-18-31)51-43(58)59-44(7,8)9/h12-20,24,27-30,34-38,47H,11,21-23,25-26H2,1-10H3,(H,45,49)(H,48,55)(H,50,54)(H,51,58)(H,52,56)/t30-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: WKCSOWIXGMAMES-SSNICEMUSA-N
• XLogP: 4.30
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.08
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90662807) is tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is WKCSOWIXGMAMES-SSNICEMUSA-N. The full InChI is InChI=1S/C44H67N9O6/c1-11-30(6)38(40(55)48-25-32-19-15-16-20-46-32)52-41(56)37(29(4)5)47-26-34(21-28(2)3)50-39(54)36(23-33-24-45-27-49-33)53(10)42(57)35(22-31-17-13-12-14-18-31)51-43(58)59-44(7,8)9/h12-20,24,27-30,34-38,47H,11,21-23,25-26H2,1-10H3,(H,45,49)(H,48,55)(H,50,54)(H,51,58)(H,52,56)/t30-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 818.08 g/mol, XLogP of 4.30, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90662807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).