(3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid

C34H45N3O10 — CID 162793447

About (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid

(3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid (PubChem CID 162793447) has the molecular formula C34H45N3O10 and a molecular weight of 655.75 g/mol. Its IUPAC name is (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
• PubChem CID: 162793447
• Molecular Formula: C34H45N3O10
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.31
• IUPAC Name: (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
• SMILES: CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1
• InChI: InChI=1S/C34H45N3O10/c1-3-36-26(22(15-33(41)42)10-21-8-9-37-32(35)12-21)18-45-31-14-23(13-30(44-2)34(31)43)28-17-24(39)16-25(47-28)6-4-20-5-7-27(40)29(11-20)46-19-38/h5,7-9,11-14,22,24-26,28,36,38-40,43H,3-4,6,10,15-19H2,1-2H3,(H2,35,37)(H,41,42)/t22-,24-,25-,26+,28-/m0/s1
• InChIKey: LUDNGCUFGCJAIQ-VYTBTSRTSA-N
• XLogP: 3.32
• TPSA: 206.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

The IUPAC name of (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid (CID 162793447) is (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid.

What is the SMILES notation for (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

The canonical SMILES for (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid is CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1.

What is the InChIKey of (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

The InChIKey is LUDNGCUFGCJAIQ-VYTBTSRTSA-N. The full InChI is InChI=1S/C34H45N3O10/c1-3-36-26(22(15-33(41)42)10-21-8-9-37-32(35)12-21)18-45-31-14-23(13-30(44-2)34(31)43)28-17-24(39)16-25(47-28)6-4-20-5-7-27(40)29(11-20)46-19-38/h5,7-9,11-14,22,24-26,28,36,38-40,43H,3-4,6,10,15-19H2,1-2H3,(H2,35,37)(H,41,42)/t22-,24-,25-,26+,28-/m0/s1.

What are the key properties of (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

(3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid has a molecular weight of 655.75 g/mol, XLogP of 3.32, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 162793447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).