2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

C40H47FN4O7 — CID 175404286

About 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175404286) has the molecular formula C40H47FN4O7 and a molecular weight of 714.84 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175404286
• Molecular Formula: C40H47FN4O7
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.34
• IUPAC Name: 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COCc1cc(C(=O)NC2(/C=C(\F)c3ccc(CNC(CO)C(=O)O)c(OC)c3)C=CC=C(c3ccccc3C)C2C)ncc1CN1CC[C@H](O)C1
• InChI: InChI=1S/C40H47FN4O7/c1-25-8-5-6-9-32(25)33-10-7-14-40(26(33)2,18-34(41)27-11-12-28(37(17-27)52-4)19-43-36(23-46)39(49)50)44-38(48)35-16-29(24-51-3)30(20-42-35)21-45-15-13-31(47)22-45/h5-12,14,16-18,20,26,31,36,43,46-47H,13,15,19,21-24H2,1-4H3,(H,44,48)(H,49,50)/b34-18-/t26?,31-,36?,40?/m0/s1
• InChIKey: ASCNFMKTKMOSBO-IQSZBRCCSA-N
• XLogP: 4.42
• TPSA: 153.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 175404286) is 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COCc1cc(C(=O)NC2(/C=C(\F)c3ccc(CNC(CO)C(=O)O)c(OC)c3)C=CC=C(c3ccccc3C)C2C)ncc1CN1CC[C@H](O)C1.

What is the InChIKey of 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is ASCNFMKTKMOSBO-IQSZBRCCSA-N. The full InChI is InChI=1S/C40H47FN4O7/c1-25-8-5-6-9-32(25)33-10-7-14-40(26(33)2,18-34(41)27-11-12-28(37(17-27)52-4)19-43-36(23-46)39(49)50)44-38(48)35-16-29(24-51-3)30(20-42-35)21-45-15-13-31(47)22-45/h5-12,14,16-18,20,26,31,36,43,46-47H,13,15,19,21-24H2,1-4H3,(H,44,48)(H,49,50)/b34-18-/t26?,31-,36?,40?/m0/s1.

What are the key properties of 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 714.84 g/mol, XLogP of 4.42, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175404286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).