methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

C27H34N6O6S — CID 155429457

About methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (PubChem CID 155429457) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 155429457
• Molecular Formula: C27H34N6O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.23
• IUPAC Name: methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc2cc(NC(=O)c3cc(N)cn3C)ccc2s1
• InChI: InChI=1S/C27H34N6O6S/c1-15(29-22(34)7-5-6-8-24(35)39-4)25(36)30-16(2)26(37)32-23-12-17-11-19(9-10-21(17)40-23)31-27(38)20-13-18(28)14-33(20)3/h9-16H,5-8,28H2,1-4H3,(H,29,34)(H,30,36)(H,31,38)(H,32,37)/t15-,16-/m0/s1
• InChIKey: RARRCJIZZHNGPY-HOTGVXAUSA-N
• XLogP: 2.76
• TPSA: 173.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	2.76
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 methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (CID 155429457) is methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc2cc(NC(=O)c3cc(N)cn3C)ccc2s1.

What is the InChIKey of methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The InChIKey is RARRCJIZZHNGPY-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-15(29-22(34)7-5-6-8-24(35)39-4)25(36)30-16(2)26(37)32-23-12-17-11-19(9-10-21(17)40-23)31-27(38)20-13-18(28)14-33(20)3/h9-16H,5-8,28H2,1-4H3,(H,29,34)(H,30,36)(H,31,38)(H,32,37)/t15-,16-/m0/s1.

What are the key properties of methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate has a molecular weight of 570.67 g/mol, XLogP of 2.76, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-1-[[(2S)-1-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 155429457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).