(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid

C41H48ClN7O6 — CID 129019590

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 129019590) has the molecular formula C41H48ClN7O6 and a molecular weight of 770.33 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]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-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 129019590
• Molecular Formula: C41H48ClN7O6
• Molecular Weight: 770.33 g/mol
• Exact Mass: 769.34
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]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(OCCCN2CC[C@@H](O)C2)c1
• InChI: InChI=1S/C41H48ClN7O6/c1-27-31(7-3-9-35(27)30-6-2-8-34(17-30)53-15-5-13-49-14-11-33(50)24-49)26-55-39-19-38(54-25-29-16-28(20-43)21-46-22-29)32(18-36(39)42)23-48-37(40(51)52)10-4-12-47-41(44)45/h2-3,6-9,16-19,21-22,33,37,48,50H,4-5,10-15,23-26H2,1H3,(H,51,52)(H4,44,45,47)/t33-,37+/m1/s1
• InChIKey: LUHKZMWGXSUBCR-GOJCVTOHSA-N
• XLogP: 5.17
• TPSA: 201.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.33
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]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-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 129019590) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]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-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]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-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]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(OCCCN2CC[C@@H](O)C2)c1.

What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is LUHKZMWGXSUBCR-GOJCVTOHSA-N. The full InChI is InChI=1S/C41H48ClN7O6/c1-27-31(7-3-9-35(27)30-6-2-8-34(17-30)53-15-5-13-49-14-11-33(50)24-49)26-55-39-19-38(54-25-29-16-28(20-43)21-46-22-29)32(18-36(39)42)23-48-37(40(51)52)10-4-12-47-41(44)45/h2-3,6-9,16-19,21-22,33,37,48,50H,4-5,10-15,23-26H2,1H3,(H,51,52)(H4,44,45,47)/t33-,37+/m1/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 770.33 g/mol, XLogP of 5.17, 20 rotatable bonds, 5 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-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 129019590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).