methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate

C26H35N5O3S2 — CID 169081595

About methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate

methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate (PubChem CID 169081595) has the molecular formula C26H35N5O3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate
• PubChem CID: 169081595
• Molecular Formula: C26H35N5O3S2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.22
• IUPAC Name: methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C(CCCCN(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C26H35N5O3S2/c1-30(2)14-6-5-8-22(31(3)26(33)34-4)24(32)28-20(16-18-10-12-19(27)13-11-18)21-17-36-25(29-21)23-9-7-15-35-23/h7,9-13,15,17,20,22H,5-6,8,14,16,27H2,1-4H3,(H,28,32)/t20-,22?/m0/s1
• InChIKey: RTUZMWLTRXDPIB-AIBWNMTMSA-N
• XLogP: 4.65
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate (CID 169081595) is methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate is COC(=O)N(C)C(CCCCN(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.

What is the InChIKey of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate?

The InChIKey is RTUZMWLTRXDPIB-AIBWNMTMSA-N. The full InChI is InChI=1S/C26H35N5O3S2/c1-30(2)14-6-5-8-22(31(3)26(33)34-4)24(32)28-20(16-18-10-12-19(27)13-11-18)21-17-36-25(29-21)23-9-7-15-35-23/h7,9-13,15,17,20,22H,5-6,8,14,16,27H2,1-4H3,(H,28,32)/t20-,22?/m0/s1.

What are the key properties of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate?

methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate has a molecular weight of 529.73 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-6-(dimethylamino)-1-oxohexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 169081595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).