(3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C34H35ClF2N4O8 — CID 146206969

IUPAC(3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(-c2cccc(-c3ccc(F)c(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3F)c2Cl)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C34H35ClF2N4O8/c1-48-33-18(14-38-16-20(42)12-28(44)45)6-10-26(40-33)24-5-3-4-22(31(24)35)23-8-9-25(36)30(32(23)37)27-11-7-19(34(41-27)49-2)15-39-17-21(43)13-29(46)47/h3-11,20-21,38-39,42-43H,12-17H2,1-2H3,(H,44,45)(H,46,47)/t20-,21-/m0/s1
InChIKeyMSOYMHFXTNNABS-SFTDATJTSA-N
MW701.12 g/mol
LogP4.28
Rot. Bonds17

About (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 146206969) has the molecular formula C34H35ClF2N4O8 and a molecular weight of 701.12 g/mol. Its IUPAC name is (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID146206969
Molecular FormulaC34H35ClF2N4O8
Molecular Weight701.12 g/mol
Exact Mass700.21
IUPAC Name(3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(-c2cccc(-c3ccc(F)c(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3F)c2Cl)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C34H35ClF2N4O8/c1-48-33-18(14-38-16-20(42)12-28(44)45)6-10-26(40-33)24-5-3-4-22(31(24)35)23-8-9-25(36)30(32(23)37)27-11-7-19(34(41-27)49-2)15-39-17-21(43)13-29(46)47/h3-11,20-21,38-39,42-43H,12-17H2,1-2H3,(H,44,45)(H,46,47)/t20-,21-/m0/s1
InChIKeyMSOYMHFXTNNABS-SFTDATJTSA-N
XLogP4.28
TPSA183.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.12
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 146206969) is (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(-c2cccc(-c3ccc(F)c(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3F)c2Cl)ccc1CNC[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is MSOYMHFXTNNABS-SFTDATJTSA-N. The full InChI is InChI=1S/C34H35ClF2N4O8/c1-48-33-18(14-38-16-20(42)12-28(44)45)6-10-26(40-33)24-5-3-4-22(31(24)35)23-8-9-25(36)30(32(23)37)27-11-7-19(34(41-27)49-2)15-39-17-21(43)13-29(46)47/h3-11,20-21,38-39,42-43H,12-17H2,1-2H3,(H,44,45)(H,46,47)/t20-,21-/m0/s1.
What are the key properties of (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
(3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 701.12 g/mol, XLogP of 4.28, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-[3-[3-[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]-2,4-difluorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 146206969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).