(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide

C55H59Cl2N7O6 — CID 134299063

About (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide

(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide (PubChem CID 134299063) has the molecular formula C55H59Cl2N7O6 and a molecular weight of 985.03 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide
• PubChem CID: 134299063
• Molecular Formula: C55H59Cl2N7O6
• Molecular Weight: 985.03 g/mol
• Exact Mass: 983.39
• IUPAC Name: (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(CN[C@H](C(N)=O)C6CC6)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@H](C(N)=O)C2CC2)c1
• InChI: InChI=1S/C55H59Cl2N7O6/c1-32-15-36(24-61-21-32)28-67-48-19-50(46(56)17-42(48)26-63-52(54(58)65)38-11-12-38)69-30-40-7-5-9-44(33(40)2)45-10-6-8-41(34(45)3)31-70-51-20-49(68-29-37-16-35(22-60-4)23-62-25-37)43(18-47(51)57)27-64-53(55(59)66)39-13-14-39/h5-10,15-25,38-39,52-53,63-64H,11-14,26-31H2,1-4H3,(H2,58,65)(H2,59,66)/b60-22+/t52-,53-/m0/s1
• InChIKey: QATZKGJPJBEVCK-OYCIMASCSA-N
• XLogP: 9.45
• TPSA: 185.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.03
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide?

The IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide (CID 134299063) is (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide.

What is the SMILES notation for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide?

The canonical SMILES for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(CN[C@H](C(N)=O)C6CC6)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@H](C(N)=O)C2CC2)c1.

What is the InChIKey of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide?

The InChIKey is QATZKGJPJBEVCK-OYCIMASCSA-N. The full InChI is InChI=1S/C55H59Cl2N7O6/c1-32-15-36(24-61-21-32)28-67-48-19-50(46(56)17-42(48)26-63-52(54(58)65)38-11-12-38)69-30-40-7-5-9-44(33(40)2)45-10-6-8-41(34(45)3)31-70-51-20-49(68-29-37-16-35(22-60-4)23-62-25-37)43(18-47(51)57)27-64-53(55(59)66)39-13-14-39/h5-10,15-25,38-39,52-53,63-64H,11-14,26-31H2,1-4H3,(H2,58,65)(H2,59,66)/b60-22+/t52-,53-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide?

(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide has a molecular weight of 985.03 g/mol, XLogP of 9.45, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]methyl]-2-chloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-2-cyclopropylacetamide is sourced from PubChem (CID 134299063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).