benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate

C42H62N6O11 — CID 68945867

About benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 68945867) has the molecular formula C42H62N6O11 and a molecular weight of 826.99 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 68945867
• Molecular Formula: C42H62N6O11
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.45
• IUPAC Name: benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate
• SMILES: Cc1cc(OCCCNC(C)(C)CC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
• InChI: InChI=1S/C42H62N6O11/c1-25(2)34-30(39(48-47-34)59-40-37(53)36(52)35(51)32(23-49)58-40)21-28-15-16-29(20-26(28)3)56-19-11-18-45-42(4,5)22-33(50)46-31(38(43)54)14-9-10-17-44-41(55)57-24-27-12-7-6-8-13-27/h6-8,12-13,15-16,20,25,31-32,35-37,40,45,49,51-53H,9-11,14,17-19,21-24H2,1-5H3,(H2,43,54)(H,44,55)(H,46,50)(H,47,48)/t31-,32+,35+,36-,37+,40-/m0/s1
• InChIKey: MNVZEXJTISMGDN-YSXGODLWSA-N
• XLogP: 2.21
• TPSA: 259.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate (CID 68945867) is benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate is Cc1cc(OCCCNC(C)(C)CC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C.

What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is MNVZEXJTISMGDN-YSXGODLWSA-N. The full InChI is InChI=1S/C42H62N6O11/c1-25(2)34-30(39(48-47-34)59-40-37(53)36(52)35(51)32(23-49)58-40)21-28-15-16-29(20-26(28)3)56-19-11-18-45-42(4,5)22-33(50)46-31(38(43)54)14-9-10-17-44-41(55)57-24-27-12-7-6-8-13-27/h6-8,12-13,15-16,20,25,31-32,35-37,40,45,49,51-53H,9-11,14,17-19,21-24H2,1-5H3,(H2,43,54)(H,44,55)(H,46,50)(H,47,48)/t31-,32+,35+,36-,37+,40-/m0/s1.

What are the key properties of benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 826.99 g/mol, XLogP of 2.21, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 68945867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).