(2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide

C36H49N7O6S — CID 145422520

About (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide

(2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 145422520) has the molecular formula C36H49N7O6S and a molecular weight of 707.90 g/mol. Its IUPAC name is (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 145422520
• Molecular Formula: C36H49N7O6S
• Molecular Weight: 707.90 g/mol
• Exact Mass: 707.35
• IUPAC Name: (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)C1=CNNN1[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCSC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C36H49N7O6S/c1-35(2,49)29-19-38-41-43(29)26-18-28(33(47)40-36(14-15-50-21-36)30(44)31(37)45)42(20-26)34(48)27(16-22-8-4-3-5-9-22)39-32(46)25-13-12-23-10-6-7-11-24(23)17-25/h6-7,10-13,17,19,22,26-28,30,38,41,44,49H,3-5,8-9,14-16,18,20-21H2,1-2H3,(H2,37,45)(H,39,46)(H,40,47)/t26-,27+,28-,30?,36?/m0/s1
• InChIKey: CJKRNSKVLRNVDP-FTKKBSLISA-N
• XLogP: 1.65
• TPSA: 189.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.90
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide (CID 145422520) is (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide is CC(C)(O)C1=CNNN1[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCSC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is CJKRNSKVLRNVDP-FTKKBSLISA-N. The full InChI is InChI=1S/C36H49N7O6S/c1-35(2,49)29-19-38-41-43(29)26-18-28(33(47)40-36(14-15-50-21-36)30(44)31(37)45)42(20-26)34(48)27(16-22-8-4-3-5-9-22)39-32(46)25-13-12-23-10-6-7-11-24(23)17-25/h6-7,10-13,17,19,22,26-28,30,38,41,44,49H,3-5,8-9,14-16,18,20-21H2,1-2H3,(H2,37,45)(H,39,46)(H,40,47)/t26-,27+,28-,30?,36?/m0/s1.

What are the key properties of (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?

(2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 707.90 g/mol, XLogP of 1.65, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145422520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).