(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C42H43Cl2N7O5 — CID 154684994

About (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 154684994) has the molecular formula C42H43Cl2N7O5 and a molecular weight of 796.76 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 154684994
• Molecular Formula: C42H43Cl2N7O5
• Molecular Weight: 796.76 g/mol
• Exact Mass: 795.27
• IUPAC Name: (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CN1CCC2(CC1)CCN(C(=O)c1cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CN[C@@H](CO)C(=O)O)cc3Cl)c1Cl)CC2
• InChI: InChI=1S/C42H43Cl2N7O5/c1-49-12-8-42(9-13-49)10-14-50(15-11-42)40(53)33-6-2-5-32(39(33)44)31-4-3-7-37-34(31)23-48-51(37)24-30-18-38(56-26-28-16-27(19-45)20-46-21-28)29(17-35(30)43)22-47-36(25-52)41(54)55/h2-7,16-18,20-21,23,36,47,52H,8-15,22,24-26H2,1H3,(H,54,55)/t36-/m0/s1
• InChIKey: YAFMIADNJIRWTM-BHVANESWSA-N
• XLogP: 6.39
• TPSA: 156.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.76
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 154684994) is (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is CN1CCC2(CC1)CCN(C(=O)c1cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CN[C@@H](CO)C(=O)O)cc3Cl)c1Cl)CC2.

What is the InChIKey of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is YAFMIADNJIRWTM-BHVANESWSA-N. The full InChI is InChI=1S/C42H43Cl2N7O5/c1-49-12-8-42(9-13-49)10-14-50(15-11-42)40(53)33-6-2-5-32(39(33)44)31-4-3-7-37-34(31)23-48-51(37)24-30-18-38(56-26-28-16-27(19-45)20-46-21-28)29(17-35(30)43)22-47-36(25-52)41(54)55/h2-7,16-18,20-21,23,36,47,52H,8-15,22,24-26H2,1H3,(H,54,55)/t36-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 796.76 g/mol, XLogP of 6.39, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 154684994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).