benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate

C48H71N5O7S — CID 146513074

About benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate

benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate (PubChem CID 146513074) has the molecular formula C48H71N5O7S and a molecular weight of 862.19 g/mol. Its IUPAC name is benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate
• PubChem CID: 146513074
• Molecular Formula: C48H71N5O7S
• Molecular Weight: 862.19 g/mol
• Exact Mass: 861.51
• IUPAC Name: benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccc(O)cc2)C[C@H](C)C(=O)OCc2ccccc2)cs1
• InChI: InChI=1S/C48H71N5O7S/c1-9-24-53(47(57)43(33(6)11-3)51-45(56)40-19-15-16-25-52(40)8)41(32(4)5)29-42(59-26-10-2)46-50-39(31-61-46)44(55)49-37(28-35-20-22-38(54)23-21-35)27-34(7)48(58)60-30-36-17-13-12-14-18-36/h12-14,17-18,20-23,31-34,37,40-43,54H,9-11,15-16,19,24-30H2,1-8H3,(H,49,55)(H,51,56)/t33-,34-,37?,40+,41+,42+,43-/m0/s1
• InChIKey: ZCWKJLZARWIVSD-PWJLZETBSA-N
• XLogP: 8.10
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.19
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate?

The IUPAC name of benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate (CID 146513074) is benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate.

What is the SMILES notation for benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate?

The canonical SMILES for benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccc(O)cc2)C[C@H](C)C(=O)OCc2ccccc2)cs1.

What is the InChIKey of benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate?

The InChIKey is ZCWKJLZARWIVSD-PWJLZETBSA-N. The full InChI is InChI=1S/C48H71N5O7S/c1-9-24-53(47(57)43(33(6)11-3)51-45(56)40-19-15-16-25-52(40)8)41(32(4)5)29-42(59-26-10-2)46-50-39(31-61-46)44(55)49-37(28-35-20-22-38(54)23-21-35)27-34(7)48(58)60-30-36-17-13-12-14-18-36/h12-14,17-18,20-23,31-34,37,40-43,54H,9-11,15-16,19,24-30H2,1-8H3,(H,49,55)(H,51,56)/t33-,34-,37?,40+,41+,42+,43-/m0/s1.

What are the key properties of benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate?

benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate has a molecular weight of 862.19 g/mol, XLogP of 8.10, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 146513074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).