tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C39H59N5O7S — CID 22810726

About tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 22810726) has the molecular formula C39H59N5O7S and a molecular weight of 742.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 22810726
• Molecular Formula: C39H59N5O7S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.41
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCSC
• InChI: InChI=1S/C39H59N5O7S/c1-10-15-30(34(46)41-26-33(45)44(8)32(25-27-16-12-11-13-17-27)36(48)40-22-14-23-52-9)42-35(47)31(43-37(49)51-39(5,6)7)24-28-18-20-29(21-19-28)50-38(2,3)4/h11-13,16-21,30-32H,10,14-15,22-26H2,1-9H3,(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t30-,31+,32+/m1/s1
• InChIKey: ZJRDARKIIBPBGH-RTOKGZNSSA-N
• XLogP: 4.64
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 22810726) is tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CCC[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCSC.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZJRDARKIIBPBGH-RTOKGZNSSA-N. The full InChI is InChI=1S/C39H59N5O7S/c1-10-15-30(34(46)41-26-33(45)44(8)32(25-27-16-12-11-13-17-27)36(48)40-22-14-23-52-9)42-35(47)31(43-37(49)51-39(5,6)7)24-28-18-20-29(21-19-28)50-38(2,3)4/h11-13,16-21,30-32H,10,14-15,22-26H2,1-9H3,(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t30-,31+,32+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 742.00 g/mol, XLogP of 4.64, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22810726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).