tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H64N8O7 — CID 15109751

About tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15109751) has the molecular formula C40H64N8O7 and a molecular weight of 769.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 15109751
• Molecular Formula: C40H64N8O7
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.49
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
• InChI: InChI=1S/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/t25-,29-,30-,31-,32-,34-/m0/s1
• InChIKey: HQWUNRFDHMRGJE-DHWQJOKWSA-N
• XLogP: 3.32
• TPSA: 226.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15109751) is tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is HQWUNRFDHMRGJE-DHWQJOKWSA-N. The full InChI is InChI=1S/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/t25-,29-,30-,31-,32-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 769.00 g/mol, XLogP of 3.32, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15109751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).