(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate

C69H90N8O11S2 — CID 159303748

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate (PubChem CID 159303748) has the molecular formula C69H90N8O11S2 and a molecular weight of 1271.66 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate
• PubChem CID: 159303748
• Molecular Formula: C69H90N8O11S2
• Molecular Weight: 1271.66 g/mol
• Exact Mass: 1270.62
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate
• SMILES: CC(=O)OCCOc1ccc2ccccc2c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)n1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(OCCO)ccc3ccccc23)cs1)C1CCCCC1
• InChI: InChI=1S/C38H50N4O7S.C31H40N4O4S/c1-24(41(6)37(46)49-38(3,4)5)34(44)40-33(27-14-8-7-9-15-27)36(45)42-20-12-17-30(42)35-39-29(23-50-35)32-28-16-11-10-13-26(28)18-19-31(32)48-22-21-47-25(2)43;1-20(32-2)29(37)34-28(22-10-4-3-5-11-22)31(38)35-16-8-13-25(35)30-33-24(19-40-30)27-23-12-7-6-9-21(23)14-15-26(27)39-18-17-36/h10-11,13,16,18-19,23-24,27,30,33H,7-9,12,14-15,17,20-22H2,1-6H3,(H,40,44);6-7,9,12,14-15,19-20,22,25,28,32,36H,3-5,8,10-11,13,16-18H2,1-2H3,(H,34,37)/t24-,30-,33-;20-,25-,28-/m00/s1
• InChIKey: LBQPHWUEQLIFQA-DASXEJFDSA-N
• XLogP: 11.56
• TPSA: 231.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.66
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate (CID 159303748) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate is CC(=O)OCCOc1ccc2ccccc2c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)n1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(OCCO)ccc3ccccc23)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate?

The InChIKey is LBQPHWUEQLIFQA-DASXEJFDSA-N. The full InChI is InChI=1S/C38H50N4O7S.C31H40N4O4S/c1-24(41(6)37(46)49-38(3,4)5)34(44)40-33(27-14-8-7-9-15-27)36(45)42-20-12-17-30(42)35-39-29(23-50-35)32-28-16-11-10-13-26(28)18-19-31(32)48-22-21-47-25(2)43;1-20(32-2)29(37)34-28(22-10-4-3-5-11-22)31(38)35-16-8-13-25(35)30-33-24(19-40-30)27-23-12-7-6-9-21(23)14-15-26(27)39-18-17-36/h10-11,13,16,18-19,23-24,27,30,33H,7-9,12,14-15,17,20-22H2,1-6H3,(H,40,44);6-7,9,12,14-15,19-20,22,25,28,32,36H,3-5,8,10-11,13,16-18H2,1-2H3,(H,34,37)/t24-,30-,33-;20-,25-,28-/m00/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate has a molecular weight of 1271.66 g/mol, XLogP of 11.56, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxyethoxy)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;2-[1-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-2-yl]oxyethyl acetate is sourced from PubChem (CID 159303748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).