methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate

C29H40F2N4O4 — CID 45486983

About methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate

methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate (PubChem CID 45486983) has the molecular formula C29H40F2N4O4 and a molecular weight of 546.66 g/mol. Its IUPAC name is methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate
• PubChem CID: 45486983
• Molecular Formula: C29H40F2N4O4
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.30
• IUPAC Name: methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate
• SMILES: COC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
• InChI: InChI=1S/C29H40F2N4O4/c1-18(36)34-24(13-19-11-22(30)15-23(31)12-19)25(37)16-33-29(10-9-26(32-17-29)35-27(38)39-5)21-8-6-7-20(14-21)28(2,3)4/h6-8,11-12,14-15,24-26,32-33,37H,9-10,13,16-17H2,1-5H3,(H,34,36)(H,35,38)/t24-,25+,26-,29-/m0/s1
• InChIKey: HKHJJBDBPGVVKN-BVXNIFABSA-N
• XLogP: 3.22
• TPSA: 111.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate (CID 45486983) is methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate is COC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1.

What is the InChIKey of methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate?

The InChIKey is HKHJJBDBPGVVKN-BVXNIFABSA-N. The full InChI is InChI=1S/C29H40F2N4O4/c1-18(36)34-24(13-19-11-22(30)15-23(31)12-19)25(37)16-33-29(10-9-26(32-17-29)35-27(38)39-5)21-8-6-7-20(14-21)28(2,3)4/h6-8,11-12,14-15,24-26,32-33,37H,9-10,13,16-17H2,1-5H3,(H,34,36)(H,35,38)/t24-,25+,26-,29-/m0/s1.

What are the key properties of methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate?

methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate has a molecular weight of 546.66 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,5R)-5-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-5-(3-tert-butylphenyl)piperidin-2-yl]carbamate is sourced from PubChem (CID 45486983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).