2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C43H51ClN4O9 — CID 175385603

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175385603) has the molecular formula C43H51ClN4O9 and a molecular weight of 803.35 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175385603
• Molecular Formula: C43H51ClN4O9
• Molecular Weight: 803.35 g/mol
• Exact Mass: 802.33
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CCOC(=O)C1(CO)CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CNC(CO)C(=O)O)cc3Cl)C=CC=C(c3ccccc3)C2(C)C)C1
• InChI: InChI=1S/C43H51ClN4O9/c1-4-54-40(53)42(28-50)14-16-48(27-42)15-9-17-57-43(13-8-12-34(41(43,2)3)32-10-6-5-7-11-32)29-56-38-20-37(55-26-31-18-30(21-45)22-46-23-31)33(19-35(38)44)24-47-36(25-49)39(51)52/h5-8,10-13,18-20,22-23,36,47,49-50H,4,9,14-17,24-29H2,1-3H3,(H,51,52)
• InChIKey: JRUYGZDSLFKESP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 183.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.35
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175385603) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is CCOC(=O)C1(CO)CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CNC(CO)C(=O)O)cc3Cl)C=CC=C(c3ccccc3)C2(C)C)C1.

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

The InChIKey is JRUYGZDSLFKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN4O9/c1-4-54-40(53)42(28-50)14-16-48(27-42)15-9-17-57-43(13-8-12-34(41(43,2)3)32-10-6-5-7-11-32)29-56-38-20-37(55-26-31-18-30(21-45)22-46-23-31)33(19-35(38)44)24-47-36(25-49)39(51)52/h5-8,10-13,18-20,22-23,36,47,49-50H,4,9,14-17,24-29H2,1-3H3,(H,51,52).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-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-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 803.35 g/mol, XLogP of 5.17, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175385603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).