(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

C42H43ClN6O5 — CID 135153958

IUPAC(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
SMILESCCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C42H43ClN6O5/c1-5-37(31-7-6-8-32(43)25-31)46-42(52)49-39(41(51)47(2)33-18-20-44-21-19-33)36(40(49)50)23-30-17-22-45-38(24-30)48(26-28-9-13-34(53-3)14-10-28)27-29-11-15-35(54-4)16-12-29/h6-22,24-25,36-37,39H,5,23,26-27H2,1-4H3,(H,46,52)/t36-,37?,39+/m1/s1
InChIKeyFUQAGNQJZWOTMQ-GISKIIPGSA-N
MW747.30 g/mol
LogP7.25
Rot. Bonds14

About (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (PubChem CID 135153958) has the molecular formula C42H43ClN6O5 and a molecular weight of 747.30 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
PubChem CID135153958
Molecular FormulaC42H43ClN6O5
Molecular Weight747.30 g/mol
Exact Mass746.30
IUPAC Name(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
SMILESCCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C42H43ClN6O5/c1-5-37(31-7-6-8-32(43)25-31)46-42(52)49-39(41(51)47(2)33-18-20-44-21-19-33)36(40(49)50)23-30-17-22-45-38(24-30)48(26-28-9-13-34(53-3)14-10-28)27-29-11-15-35(54-4)16-12-29/h6-22,24-25,36-37,39H,5,23,26-27H2,1-4H3,(H,46,52)/t36-,37?,39+/m1/s1
InChIKeyFUQAGNQJZWOTMQ-GISKIIPGSA-N
XLogP7.25
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.30
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (CID 135153958) is (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is CCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(Cl)c1.
What is the InChIKey of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The InChIKey is FUQAGNQJZWOTMQ-GISKIIPGSA-N. The full InChI is InChI=1S/C42H43ClN6O5/c1-5-37(31-7-6-8-32(43)25-31)46-42(52)49-39(41(51)47(2)33-18-20-44-21-19-33)36(40(49)50)23-30-17-22-45-38(24-30)48(26-28-9-13-34(53-3)14-10-28)27-29-11-15-35(54-4)16-12-29/h6-22,24-25,36-37,39H,5,23,26-27H2,1-4H3,(H,46,52)/t36-,37?,39+/m1/s1.
What are the key properties of (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide has a molecular weight of 747.30 g/mol, XLogP of 7.25, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135153958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).