tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C41H64N8O7 — CID 15109746

About tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15109746) has the molecular formula C41H64N8O7 and a molecular weight of 781.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 15109746
• Molecular Formula: C41H64N8O7
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.49
• IUPAC Name: tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
• InChI: InChI=1S/C41H64N8O7/c1-7-26(2)36(39(54)45-25-30-24-44-27(3)46-37(30)42)49-35(52)23-33(50)31(21-28-15-10-8-11-16-28)47-34(51)19-14-20-43-38(53)32(22-29-17-12-9-13-18-29)48-40(55)56-41(4,5)6/h9,12-13,17-18,24,26,28,31-33,36,50H,7-8,10-11,14-16,19-23,25H2,1-6H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,31-,32-,33-,36-/m0/s1
• InChIKey: UFAAJRSWFBNGLP-JPBNRJMQSA-N
• XLogP: 3.75
• TPSA: 226.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15109746) is tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N.

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

The InChIKey is UFAAJRSWFBNGLP-JPBNRJMQSA-N. The full InChI is InChI=1S/C41H64N8O7/c1-7-26(2)36(39(54)45-25-30-24-44-27(3)46-37(30)42)49-35(52)23-33(50)31(21-28-15-10-8-11-16-28)47-34(51)19-14-20-43-38(53)32(22-29-17-12-9-13-18-29)48-40(55)56-41(4,5)6/h9,12-13,17-18,24,26,28,31-33,36,50H,7-8,10-11,14-16,19-23,25H2,1-6H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,31-,32-,33-,36-/m0/s1.

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

tert-butyl N-[(2S)-1-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 781.01 g/mol, XLogP of 3.75, 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-[[4-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15109746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).