tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate

C29H39ClN2O8 — CID 157181417

About tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate

tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate (PubChem CID 157181417) has the molecular formula C29H39ClN2O8 and a molecular weight of 579.09 g/mol. Its IUPAC name is tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
• PubChem CID: 157181417
• Molecular Formula: C29H39ClN2O8
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.24
• IUPAC Name: tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
• SMILES: COc1cc(C(=O)CCC(C)(O)c2cc3c(c(Cl)n2)OCC[C@]3(C)NC(=O)OC(C)(C)C)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C29H39ClN2O8/c1-17(33)16-39-21-9-8-18(14-22(21)37-7)20(34)10-11-29(6,36)23-15-19-24(25(30)31-23)38-13-12-28(19,5)32-26(35)40-27(2,3)4/h8-9,14-15,17,33,36H,10-13,16H2,1-7H3,(H,32,35)/t17-,28+,29?/m1/s1
• InChIKey: UCCNVHFLXRYKKP-LZUKXJOSSA-N
• XLogP: 4.90
• TPSA: 136.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate (CID 157181417) is tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate is COc1cc(C(=O)CCC(C)(O)c2cc3c(c(Cl)n2)OCC[C@]3(C)NC(=O)OC(C)(C)C)ccc1OC[C@@H](C)O.

What is the InChIKey of tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

The InChIKey is UCCNVHFLXRYKKP-LZUKXJOSSA-N. The full InChI is InChI=1S/C29H39ClN2O8/c1-17(33)16-39-21-9-8-18(14-22(21)37-7)20(34)10-11-29(6,36)23-15-19-24(25(30)31-23)38-13-12-28(19,5)32-26(35)40-27(2,3)4/h8-9,14-15,17,33,36H,10-13,16H2,1-7H3,(H,32,35)/t17-,28+,29?/m1/s1.

What are the key properties of tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?

tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate has a molecular weight of 579.09 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate is sourced from PubChem (CID 157181417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).