N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide

C37H45Cl2N3O9 — CID 129257720

About N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide

N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (PubChem CID 129257720) has the molecular formula C37H45Cl2N3O9 and a molecular weight of 746.68 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
• PubChem CID: 129257720
• Molecular Formula: C37H45Cl2N3O9
• Molecular Weight: 746.68 g/mol
• Exact Mass: 745.25
• IUPAC Name: N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
• SMILES: NC(=O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
• InChI: InChI=1S/C37H45Cl2N3O9/c38-28-16-23(21-50-37(12-13-37)27-17-41-14-11-25(27)26-6-2-3-7-32(26)51-24-9-10-24)29(39)15-22(28)5-1-4-8-34(47)42(19-33(40)46)18-30(44)35(48)36(49)31(45)20-43/h2-3,6-7,11,14-17,24,30-31,35-36,43-45,48-49H,1,4-5,8-10,12-13,18-21H2,(H2,40,46)/t30-,31+,35+,36+/m1/s1
• InChIKey: KTPVZSTVRXBNLD-HXVWYZFTSA-N
• XLogP: 3.27
• TPSA: 195.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (CID 129257720) is N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is NC(=O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.

What is the InChIKey of N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?

The InChIKey is KTPVZSTVRXBNLD-HXVWYZFTSA-N. The full InChI is InChI=1S/C37H45Cl2N3O9/c38-28-16-23(21-50-37(12-13-37)27-17-41-14-11-25(27)26-6-2-3-7-32(26)51-24-9-10-24)29(39)15-22(28)5-1-4-8-34(47)42(19-33(40)46)18-30(44)35(48)36(49)31(45)20-43/h2-3,6-7,11,14-17,24,30-31,35-36,43-45,48-49H,1,4-5,8-10,12-13,18-21H2,(H2,40,46)/t30-,31+,35+,36+/m1/s1.

What are the key properties of N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?

N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide has a molecular weight of 746.68 g/mol, XLogP of 3.27, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is sourced from PubChem (CID 129257720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).