2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C40H47ClN4O7 — CID 175340879

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175340879) has the molecular formula C40H47ClN4O7 and a molecular weight of 731.29 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175340879
• Molecular Formula: C40H47ClN4O7
• Molecular Weight: 731.29 g/mol
• Exact Mass: 730.31
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CC1(C)C(c2ccccc2)=CC=C(OCCCCN2CC[C@@H](O)C2)C1COc1cc(OCc2cncc(C#N)c2)c(CNC(CO)C(=O)O)cc1Cl
• InChI: InChI=1S/C40H47ClN4O7/c1-40(2)32(29-8-4-3-5-9-29)10-11-36(50-15-7-6-13-45-14-12-31(47)23-45)33(40)26-52-38-18-37(51-25-28-16-27(19-42)20-43-21-28)30(17-34(38)41)22-44-35(24-46)39(48)49/h3-5,8-11,16-18,20-21,31,33,35,44,46-47H,6-7,12-15,22-26H2,1-2H3,(H,48,49)/t31-,33?,35?/m1/s1
• InChIKey: UDCLEHCXBVLUSM-BVHOSPSZSA-N
• XLogP: 5.59
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.29
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175340879) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is CC1(C)C(c2ccccc2)=CC=C(OCCCCN2CC[C@@H](O)C2)C1COc1cc(OCc2cncc(C#N)c2)c(CNC(CO)C(=O)O)cc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is UDCLEHCXBVLUSM-BVHOSPSZSA-N. The full InChI is InChI=1S/C40H47ClN4O7/c1-40(2)32(29-8-4-3-5-9-29)10-11-36(50-15-7-6-13-45-14-12-31(47)23-45)33(40)26-52-38-18-37(51-25-28-16-27(19-42)20-43-21-28)30(17-34(38)41)22-44-35(24-46)39(48)49/h3-5,8-11,16-18,20-21,31,33,35,44,46-47H,6-7,12-15,22-26H2,1-2H3,(H,48,49)/t31-,33?,35?/m1/s1.

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 731.29 g/mol, XLogP of 5.59, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175340879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).