(2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid

C50H64N8O6 — CID 146608368

About (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid

(2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid (PubChem CID 146608368) has the molecular formula C50H64N8O6 and a molecular weight of 873.11 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146608368
• Molecular Formula: C50H64N8O6
• Molecular Weight: 873.11 g/mol
• Exact Mass: 872.49
• IUPAC Name: (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid
• SMILES: COc1ccccc1[C@@H](C(=O)Oc1cccc([C@@H](C(=O)O)N2CC[C@@H](NCCCCc3ccc4c(n3)NCCC4)C2)c1)N1CCC(NC(=O)CCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C50H64N8O6/c1-63-43-17-3-2-16-42(43)46(57-29-23-39(24-30-57)54-44(59)18-7-14-38-22-20-35-12-9-28-53-48(35)56-38)50(62)64-41-15-6-10-36(32-41)45(49(60)61)58-31-25-40(33-58)51-26-5-4-13-37-21-19-34-11-8-27-52-47(34)55-37/h2-3,6,10,15-17,19-22,32,39-40,45-46,51H,4-5,7-9,11-14,18,23-31,33H2,1H3,(H,52,55)(H,53,56)(H,54,59)(H,60,61)/t40-,45+,46+/m1/s1
• InChIKey: FHDSHQRSBFGJCU-JJMSEDEPSA-N
• XLogP: 6.26
• TPSA: 170.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.11
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid (CID 146608368) is (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid is COc1ccccc1[C@@H](C(=O)Oc1cccc([C@@H](C(=O)O)N2CC[C@@H](NCCCCc3ccc4c(n3)NCCC4)C2)c1)N1CCC(NC(=O)CCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid?

The InChIKey is FHDSHQRSBFGJCU-JJMSEDEPSA-N. The full InChI is InChI=1S/C50H64N8O6/c1-63-43-17-3-2-16-42(43)46(57-29-23-39(24-30-57)54-44(59)18-7-14-38-22-20-35-12-9-28-53-48(35)56-38)50(62)64-41-15-6-10-36(32-41)45(49(60)61)58-31-25-40(33-58)51-26-5-4-13-37-21-19-34-11-8-27-52-47(34)55-37/h2-3,6,10,15-17,19-22,32,39-40,45-46,51H,4-5,7-9,11-14,18,23-31,33H2,1H3,(H,52,55)(H,53,56)(H,54,59)(H,60,61)/t40-,45+,46+/m1/s1.

What are the key properties of (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid?

(2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid has a molecular weight of 873.11 g/mol, XLogP of 6.26, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2S)-2-(2-methoxyphenyl)-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146608368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).