(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid

C42H50ClN9O6 — CID 157240403

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 157240403) has the molecular formula C42H50ClN9O6 and a molecular weight of 812.37 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 157240403
• Molecular Formula: C42H50ClN9O6
• Molecular Weight: 812.37 g/mol
• Exact Mass: 811.36
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CCCN=C(N)N)C(=O)O)cc2Cl)cccc1-c1cccc(CC[C@@H](CCCN=C(N)N)OC=O)c1
• InChI: InChI=1S/C42H50ClN9O6/c1-27-32(8-3-10-35(27)31-7-2-6-28(17-31)12-13-34(58-26-53)9-4-14-50-41(45)46)25-57-39-19-38(56-24-30-16-29(20-44)21-49-22-30)33(18-36(39)43)23-52-37(40(54)55)11-5-15-51-42(47)48/h2-3,6-8,10,16-19,21-22,26,34,37,52H,4-5,9,11-15,23-25H2,1H3,(H,54,55)(H4,45,46,50)(H4,47,48,51)/t34-,37+/m1/s1
• InChIKey: AVDISSCEFOQKIA-BLPFIKBVSA-N
• XLogP: 4.86
• TPSA: 259.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.37
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 157240403) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CCCN=C(N)N)C(=O)O)cc2Cl)cccc1-c1cccc(CC[C@@H](CCCN=C(N)N)OC=O)c1.

What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is AVDISSCEFOQKIA-BLPFIKBVSA-N. The full InChI is InChI=1S/C42H50ClN9O6/c1-27-32(8-3-10-35(27)31-7-2-6-28(17-31)12-13-34(58-26-53)9-4-14-50-41(45)46)25-57-39-19-38(56-24-30-16-29(20-44)21-49-22-30)33(18-36(39)43)23-52-37(40(54)55)11-5-15-51-42(47)48/h2-3,6-8,10,16-19,21-22,26,34,37,52H,4-5,9,11-15,23-25H2,1H3,(H,54,55)(H4,45,46,50)(H4,47,48,51)/t34-,37+/m1/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 812.37 g/mol, XLogP of 4.86, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[(3S)-6-(diaminomethylideneamino)-3-formyloxyhexyl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 157240403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).