methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate

C28H46N6O5 — CID 145422476

About methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate

methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate (PubChem CID 145422476) has the molecular formula C28H46N6O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate
• PubChem CID: 145422476
• Molecular Formula: C28H46N6O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.35
• IUPAC Name: methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate
• SMILES: COC(=O)CC1(NC(=O)[C@@H]2C[C@H](n3nncc3C(C)(C)O)CN2C(=O)[C@H](N)CC2CCCCC2)CCCCC1
• InChI: InChI=1S/C28H46N6O5/c1-27(2,38)23-17-30-32-34(23)20-15-22(25(36)31-28(16-24(35)39-3)12-8-5-9-13-28)33(18-20)26(37)21(29)14-19-10-6-4-7-11-19/h17,19-22,38H,4-16,18,29H2,1-3H3,(H,31,36)/t20-,21+,22-/m0/s1
• InChIKey: DTWBHQBUYOLMLT-BDTNDASRSA-N
• XLogP: 2.33
• TPSA: 152.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?

The IUPAC name of methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate (CID 145422476) is methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate.

What is the SMILES notation for methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?

The canonical SMILES for methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate is COC(=O)CC1(NC(=O)[C@@H]2C[C@H](n3nncc3C(C)(C)O)CN2C(=O)[C@H](N)CC2CCCCC2)CCCCC1.

What is the InChIKey of methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?

The InChIKey is DTWBHQBUYOLMLT-BDTNDASRSA-N. The full InChI is InChI=1S/C28H46N6O5/c1-27(2,38)23-17-30-32-34(23)20-15-22(25(36)31-28(16-24(35)39-3)12-8-5-9-13-28)33(18-20)26(37)21(29)14-19-10-6-4-7-11-19/h17,19-22,38H,4-16,18,29H2,1-3H3,(H,31,36)/t20-,21+,22-/m0/s1.

What are the key properties of methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?

methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 546.71 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 145422476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).