benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

C43H59N5O7S — CID 102162024

About benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 102162024) has the molecular formula C43H59N5O7S and a molecular weight of 790.04 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 102162024
• Molecular Formula: C43H59N5O7S
• Molecular Weight: 790.04 g/mol
• Exact Mass: 789.41
• IUPAC Name: benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@H](CCC(=O)OC)Cc2ccccc2)cs1)C(C)C
• InChI: InChI=1S/C43H59N5O7S/c1-7-30(4)39(46-41(51)36-20-14-15-25-48(36)43(53)55-27-32-18-12-9-13-19-32)42(52)47(5)35(29(2)3)22-23-37-45-34(28-56-37)40(50)44-33(21-24-38(49)54-6)26-31-16-10-8-11-17-31/h8-13,16-19,28-30,33,35-36,39H,7,14-15,20-27H2,1-6H3,(H,44,50)(H,46,51)/t30-,33+,35+,36+,39-/m0/s1
• InChIKey: QCLAHWRXLKAPIL-IXFZWGJNSA-N
• XLogP: 6.58
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.04
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 102162024) is benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@H](CCC(=O)OC)Cc2ccccc2)cs1)C(C)C.

What is the InChIKey of benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is QCLAHWRXLKAPIL-IXFZWGJNSA-N. The full InChI is InChI=1S/C43H59N5O7S/c1-7-30(4)39(46-41(51)36-20-14-15-25-48(36)43(53)55-27-32-18-12-9-13-19-32)42(52)47(5)35(29(2)3)22-23-37-45-34(28-56-37)40(50)44-33(21-24-38(49)54-6)26-31-16-10-8-11-17-31/h8-13,16-19,28-30,33,35-36,39H,7,14-15,20-27H2,1-6H3,(H,44,50)(H,46,51)/t30-,33+,35+,36+,39-/m0/s1.

What are the key properties of benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 790.04 g/mol, XLogP of 6.58, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 102162024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).