(2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

C42H65N5O18 — CID 155005768

About (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 155005768) has the molecular formula C42H65N5O18 and a molecular weight of 928.00 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
• PubChem CID: 155005768
• Molecular Formula: C42H65N5O18
• Molecular Weight: 928.00 g/mol
• Exact Mass: 927.43
• IUPAC Name: (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)C3CCC(O)CC3)C[C@H]2O[C@H]2C[C@@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H65N5O18/c1-19-32(51)34(53)35(54)41(61-19)65-36-24(45-39(57)25-16-30(50)47-42(60)46-25)14-22(38(56)44-12-11-43-37(55)21-7-9-23(49)10-8-21)15-27(36)63-31-17-26(33(52)29(18-48)64-31)62-28(40(58)59)13-20-5-3-2-4-6-20/h16,19-24,26-29,31-36,41,48-49,51-54H,2-15,17-18H2,1H3,(H,43,55)(H,44,56)(H,45,57)(H,58,59)(H2,46,47,50,60)/t19-,21?,22+,23?,24-,26+,27+,28-,29+,31+,32+,33+,34+,35-,36+,41-/m0/s1
• InChIKey: PHCBMDGSJYTLRB-PZOBNINYSA-N
• XLogP: -2.77
• TPSA: 357.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.00
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?

The IUPAC name of (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (CID 155005768) is (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?

The canonical SMILES for (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)C3CCC(O)CC3)C[C@H]2O[C@H]2C[C@@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?

The InChIKey is PHCBMDGSJYTLRB-PZOBNINYSA-N. The full InChI is InChI=1S/C42H65N5O18/c1-19-32(51)34(53)35(54)41(61-19)65-36-24(45-39(57)25-16-30(50)47-42(60)46-25)14-22(38(56)44-12-11-43-37(55)21-7-9-23(49)10-8-21)15-27(36)63-31-17-26(33(52)29(18-48)64-31)62-28(40(58)59)13-20-5-3-2-4-6-20/h16,19-24,26-29,31-36,41,48-49,51-54H,2-15,17-18H2,1H3,(H,43,55)(H,44,56)(H,45,57)(H,58,59)(H2,46,47,50,60)/t19-,21?,22+,23?,24-,26+,27+,28-,29+,31+,32+,33+,34+,35-,36+,41-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?

(2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 928.00 g/mol, XLogP of -2.77, 17 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[(2R,3R,4R,6R)-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 155005768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).