tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate

C45H65N7O8S — CID 10328248

About tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate

tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate (PubChem CID 10328248) has the molecular formula C45H65N7O8S and a molecular weight of 864.12 g/mol. Its IUPAC name is tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate
• PubChem CID: 10328248
• Molecular Formula: C45H65N7O8S
• Molecular Weight: 864.12 g/mol
• Exact Mass: 863.46
• IUPAC Name: tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate
• SMILES: CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCNC(=O)OC(C)(C)C)[C@@H]2C1=O)C(N)=O
• InChI: InChI=1S/C45H65N7O8S/c1-29(2)25-36(41(56)49-33(39(46)54)21-24-61-6)52-28-32-20-23-51(38(32)43(52)58)42(57)35(27-31-17-11-8-12-18-31)50-40(55)34(26-30-15-9-7-10-16-30)48-37(53)19-13-14-22-47-44(59)60-45(3,4)5/h7-12,15-18,29,32-36,38H,13-14,19-28H2,1-6H3,(H2,46,54)(H,47,59)(H,48,53)(H,49,56)(H,50,55)/t32-,33-,34-,35-,36+,38-/m0/s1
• InChIKey: OCEIRPFYSKTWQW-MGWQCLKBSA-N
• XLogP: 3.33
• TPSA: 209.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	864.12
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate (CID 10328248) is tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate is CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCNC(=O)OC(C)(C)C)[C@@H]2C1=O)C(N)=O.

What is the InChIKey of tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate?

The InChIKey is OCEIRPFYSKTWQW-MGWQCLKBSA-N. The full InChI is InChI=1S/C45H65N7O8S/c1-29(2)25-36(41(56)49-33(39(46)54)21-24-61-6)52-28-32-20-23-51(38(32)43(52)58)42(57)35(27-31-17-11-8-12-18-31)50-40(55)34(26-30-15-9-7-10-16-30)48-37(53)19-13-14-22-47-44(59)60-45(3,4)5/h7-12,15-18,29,32-36,38H,13-14,19-28H2,1-6H3,(H2,46,54)(H,47,59)(H,48,53)(H,49,56)(H,50,55)/t32-,33-,34-,35-,36+,38-/m0/s1.

What are the key properties of tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate?

tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 864.12 g/mol, XLogP of 3.33, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[(2S)-1-[[(2S)-1-[(3aS,6aS)-5-[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 10328248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).