(2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid

C51H43Cl2N9O8 — CID 165085826

About (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid

(2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid (PubChem CID 165085826) has the molecular formula C51H43Cl2N9O8 and a molecular weight of 980.87 g/mol. Its IUPAC name is (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid
• PubChem CID: 165085826
• Molecular Formula: C51H43Cl2N9O8
• Molecular Weight: 980.87 g/mol
• Exact Mass: 979.26
• IUPAC Name: (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid
• SMILES: [C-]#[N+]c1cncc(COc2cc(Cn3ncc4c(-c5cccc6c5cnn6Cc5cc(OCc6cncc(C#N)c6)c(CN[C@@H](CO)C(=O)O)cc5Cl)cccc43)c(Cl)cc2CC[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C51H43Cl2N9O8/c1-55-38-11-32(19-57-21-38)29-69-48-14-36(43(52)12-33(48)8-9-34(26-63)50(65)66)24-61-46-6-2-4-39(41(46)22-59-61)40-5-3-7-47-42(40)23-60-62(47)25-37-15-49(70-28-31-10-30(16-54)17-56-18-31)35(13-44(37)53)20-58-45(27-64)51(67)68/h2-7,10-15,17-19,21-23,34,45,58,63-64H,8-9,20,24-29H2,(H,65,66)(H,67,68)/t34-,45-/m0/s1
• InChIKey: VWSXUFWWVCMMHC-LEEIDUJMSA-N
• XLogP: 7.99
• TPSA: 235.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.87
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

The IUPAC name of (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid (CID 165085826) is (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid.

What is the SMILES notation for (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

The canonical SMILES for (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid is [C-]#[N+]c1cncc(COc2cc(Cn3ncc4c(-c5cccc6c5cnn6Cc5cc(OCc6cncc(C#N)c6)c(CN[C@@H](CO)C(=O)O)cc5Cl)cccc43)c(Cl)cc2CC[C@@H](CO)C(=O)O)c1.

What is the InChIKey of (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

The InChIKey is VWSXUFWWVCMMHC-LEEIDUJMSA-N. The full InChI is InChI=1S/C51H43Cl2N9O8/c1-55-38-11-32(19-57-21-38)29-69-48-14-36(43(52)12-33(48)8-9-34(26-63)50(65)66)24-61-46-6-2-4-39(41(46)22-59-61)40-5-3-7-47-42(40)23-60-62(47)25-37-15-49(70-28-31-10-30(16-54)17-56-18-31)35(13-44(37)53)20-58-45(27-64)51(67)68/h2-7,10-15,17-19,21-23,34,45,58,63-64H,8-9,20,24-29H2,(H,65,66)(H,67,68)/t34-,45-/m0/s1.

What are the key properties of (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

(2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid has a molecular weight of 980.87 g/mol, XLogP of 7.99, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[[4-[1-[[4-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]indazol-4-yl]indazol-1-yl]methyl]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid is sourced from PubChem (CID 165085826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).