(2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C47H46N8O9 — CID 178144147

About (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 178144147) has the molecular formula C47H46N8O9 and a molecular weight of 866.93 g/mol. Its IUPAC name is (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 178144147
• Molecular Formula: C47H46N8O9
• Molecular Weight: 866.93 g/mol
• Exact Mass: 866.34
• IUPAC Name: (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCNCCC(=O)Nc1cc(COC(=O)Nc2ccc(C#Cc3cc(NC(=O)NCc4ccn5ccnc5c4)ccc3-c3ccncc3)cc2)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
• InChI: InChI=1S/C47H46N8O9/c1-2-48-19-15-43(57)54-39-23-32(6-12-40(39)63-44-27-37(56)26-41(64-44)45(58)59)29-62-47(61)53-35-8-4-30(5-9-35)3-7-34-25-36(10-11-38(34)33-13-17-49-18-14-33)52-46(60)51-28-31-16-21-55-22-20-50-42(55)24-31/h4-6,8-14,16-18,20-25,37,41,44,48,56H,2,15,19,26-29H2,1H3,(H,53,61)(H,54,57)(H,58,59)(H2,51,52,60)/t37-,41-,44+/m0/s1
• InChIKey: UYAVWXFPFRESGW-JLLDKPHKSA-N
• XLogP: 6.13
• TPSA: 226.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	866.93
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 178144147) is (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CCNCCC(=O)Nc1cc(COC(=O)Nc2ccc(C#Cc3cc(NC(=O)NCc4ccn5ccnc5c4)ccc3-c3ccncc3)cc2)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1.

What is the InChIKey of (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is UYAVWXFPFRESGW-JLLDKPHKSA-N. The full InChI is InChI=1S/C47H46N8O9/c1-2-48-19-15-43(57)54-39-23-32(6-12-40(39)63-44-27-37(56)26-41(64-44)45(58)59)29-62-47(61)53-35-8-4-30(5-9-35)3-7-34-25-36(10-11-38(34)33-13-17-49-18-14-33)52-46(60)51-28-31-16-21-55-22-20-50-42(55)24-31/h4-6,8-14,16-18,20-25,37,41,44,48,56H,2,15,19,26-29H2,1H3,(H,53,61)(H,54,57)(H,58,59)(H2,51,52,60)/t37-,41-,44+/m0/s1.

What are the key properties of (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

(2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 866.93 g/mol, XLogP of 6.13, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-6-[2-[3-(ethylamino)propanoylamino]-4-[[4-[2-[5-(imidazo[1,2-a]pyridin-7-ylmethylcarbamoylamino)-2-pyridin-4-ylphenyl]ethynyl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 178144147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).