(2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide

C40H54N6O12 — CID 159271564

About (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide

(2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide (PubChem CID 159271564) has the molecular formula C40H54N6O12 and a molecular weight of 810.90 g/mol. Its IUPAC name is (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide
• PubChem CID: 159271564
• Molecular Formula: C40H54N6O12
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.38
• IUPAC Name: (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide
• SMILES: Cc1ccc(OC2CCN(c3ccc(CNC(=O)CCCCC(C(N)=O)[C@H](O[C@@H]4O[C@H](CN)[C@@H](O)[C@H]4O)[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)C4O)cc3)CC2)cc1
• InChI: InChI=1S/C40H54N6O12/c1-22-6-12-25(13-7-22)55-26-14-17-45(18-15-26)24-10-8-23(9-11-24)21-43-29(47)5-3-2-4-27(37(42)53)35(58-39-34(52)31(49)28(20-41)56-39)36-32(50)33(51)38(57-36)46-19-16-30(48)44-40(46)54/h6-13,16,19,26-28,31-36,38-39,49-52H,2-5,14-15,17-18,20-21,41H2,1H3,(H2,42,53)(H,43,47)(H,44,48,54)/t27?,28-,31-,32?,33-,34-,35+,36+,38-,39+/m1/s1
• InChIKey: KXTWKJYRCIHQLV-WVEQMXMXSA-N
• XLogP: -0.72
• TPSA: 274.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.90
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide?

The IUPAC name of (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide (CID 159271564) is (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide.

What is the SMILES notation for (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide?

The canonical SMILES for (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide is Cc1ccc(OC2CCN(c3ccc(CNC(=O)CCCCC(C(N)=O)[C@H](O[C@@H]4O[C@H](CN)[C@@H](O)[C@H]4O)[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)C4O)cc3)CC2)cc1.

What is the InChIKey of (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide?

The InChIKey is KXTWKJYRCIHQLV-WVEQMXMXSA-N. The full InChI is InChI=1S/C40H54N6O12/c1-22-6-12-25(13-7-22)55-26-14-17-45(18-15-26)24-10-8-23(9-11-24)21-43-29(47)5-3-2-4-27(37(42)53)35(58-39-34(52)31(49)28(20-41)56-39)36-32(50)33(51)38(57-36)46-19-16-30(48)44-40(46)54/h6-13,16,19,26-28,31-36,38-39,49-52H,2-5,14-15,17-18,20-21,41H2,1H3,(H2,42,53)(H,43,47)(H,44,48,54)/t27?,28-,31-,32?,33-,34-,35+,36+,38-,39+/m1/s1.

What are the key properties of (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide?

(2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide has a molecular weight of 810.90 g/mol, XLogP of -0.72, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[[4-[4-(4-methylphenoxy)piperidin-1-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 159271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).