3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide

C30H43N5O5S — CID 143154272

About 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide

3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide (PubChem CID 143154272) has the molecular formula C30H43N5O5S and a molecular weight of 585.77 g/mol. Its IUPAC name is 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide
• PubChem CID: 143154272
• Molecular Formula: C30H43N5O5S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.30
• IUPAC Name: 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide
• SMILES: CNCCNC(=O)C1CCCC([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2nc(Cc3ccccc3C)cs2)C1
• InChI: InChI=1S/C30H43N5O5S/c1-19-7-3-4-8-20(19)16-23-18-41-25(34-23)17-33-29(39)26(36)27(37)30(40)35-14-6-11-24(35)21-9-5-10-22(15-21)28(38)32-13-12-31-2/h3-4,7-8,18,21-22,24,26-27,31,36-37H,5-6,9-17H2,1-2H3,(H,32,38)(H,33,39)/t21?,22?,24-,26+,27+/m0/s1
• InChIKey: YJGWKUTYDFQEQV-DLOWRJEPSA-N
• XLogP: 1.51
• TPSA: 143.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
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 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide (CID 143154272) is 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide is CNCCNC(=O)C1CCCC([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2nc(Cc3ccccc3C)cs2)C1.

What is the InChIKey of 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide?

The InChIKey is YJGWKUTYDFQEQV-DLOWRJEPSA-N. The full InChI is InChI=1S/C30H43N5O5S/c1-19-7-3-4-8-20(19)16-23-18-41-25(34-23)17-33-29(39)26(36)27(37)30(40)35-14-6-11-24(35)21-9-5-10-22(15-21)28(38)32-13-12-31-2/h3-4,7-8,18,21-22,24,26-27,31,36-37H,5-6,9-17H2,1-2H3,(H,32,38)(H,33,39)/t21?,22?,24-,26+,27+/m0/s1.

What are the key properties of 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide?

3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide has a molecular weight of 585.77 g/mol, XLogP of 1.51, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[(2R,3R)-2,3-dihydroxy-4-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 143154272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).