(5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C47H61ClF2N4O8Si — CID 87871201

About (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 87871201) has the molecular formula C47H61ClF2N4O8Si and a molecular weight of 911.56 g/mol. Its IUPAC name is (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 87871201
• Molecular Formula: C47H61ClF2N4O8Si
• Molecular Weight: 911.56 g/mol
• Exact Mass: 910.39
• IUPAC Name: (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: Cc1c(CC2(NC(=O)C3=C(c4ccc(CCCOc5c(F)ccc(F)c5Cl)cc4)CC4CN(C(=O)OC(C)(C)C)C[C@H]3N4C(=O)O)CC2)ccnc1OCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C47H61ClF2N4O8Si/c1-29-32(18-21-51-42(29)60-23-24-61-63(8,9)46(5,6)7)26-47(19-20-47)52-41(55)38-34(25-33-27-53(44(58)62-45(2,3)4)28-37(38)54(33)43(56)57)31-14-12-30(13-15-31)11-10-22-59-40-36(50)17-16-35(49)39(40)48/h12-18,21,33,37H,10-11,19-20,22-28H2,1-9H3,(H,52,55)(H,56,57)/t33?,37-/m1/s1
• InChIKey: KCFIOMDIGVNBIJ-QLHACJPQSA-N
• XLogP: 9.75
• TPSA: 139.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.56
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 87871201) is (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is Cc1c(CC2(NC(=O)C3=C(c4ccc(CCCOc5c(F)ccc(F)c5Cl)cc4)CC4CN(C(=O)OC(C)(C)C)C[C@H]3N4C(=O)O)CC2)ccnc1OCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is KCFIOMDIGVNBIJ-QLHACJPQSA-N. The full InChI is InChI=1S/C47H61ClF2N4O8Si/c1-29-32(18-21-51-42(29)60-23-24-61-63(8,9)46(5,6)7)26-47(19-20-47)52-41(55)38-34(25-33-27-53(44(58)62-45(2,3)4)28-37(38)54(33)43(56)57)31-14-12-30(13-15-31)11-10-22-59-40-36(50)17-16-35(49)39(40)48/h12-18,21,33,37H,10-11,19-20,22-28H2,1-9H3,(H,52,55)(H,56,57)/t33?,37-/m1/s1.

What are the key properties of (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

(5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 911.56 g/mol, XLogP of 9.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 87871201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).