tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate

C26H42N4O8S — CID 175159957

About tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate

tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 175159957) has the molecular formula C26H42N4O8S and a molecular weight of 570.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 175159957
• Molecular Formula: C26H42N4O8S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.27
• IUPAC Name: tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)CN)[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H42N4O8S/c1-25(2,3)37-23(35)18(10-8-9-14-29-19(31)11-12-20(29)32)30(21(33)16-27)22(34)17(13-15-39-7)28-24(36)38-26(4,5)6/h11-12,17-18H,8-10,13-16,27H2,1-7H3,(H,28,36)/t17-,18-/m0/s1
• InChIKey: FFVWGUYUMYHGGD-ROUUACIJSA-N
• XLogP: 1.75
• TPSA: 165.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 175159957) is tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)CN)[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is FFVWGUYUMYHGGD-ROUUACIJSA-N. The full InChI is InChI=1S/C26H42N4O8S/c1-25(2,3)37-23(35)18(10-8-9-14-29-19(31)11-12-20(29)32)30(21(33)16-27)22(34)17(13-15-39-7)28-24(36)38-26(4,5)6/h11-12,17-18H,8-10,13-16,27H2,1-7H3,(H,28,36)/t17-,18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?

tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 570.71 g/mol, XLogP of 1.75, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-aminoacetyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 175159957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).