(2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid

C49H62N8O5 — CID 146608473

About (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid

(2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid (PubChem CID 146608473) has the molecular formula C49H62N8O5 and a molecular weight of 843.09 g/mol. Its IUPAC name is (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid
• PubChem CID: 146608473
• Molecular Formula: C49H62N8O5
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.48
• IUPAC Name: (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid
• SMILES: O=C(CCCc1ccc2c(n1)NCCC2)NC1CCN([C@@H](C(=O)O)c2ccc(-c3cccc(C(C(=O)O)N4CC[C@@H](NCCCCc5ccc6c(n5)NCCC6)C4)c3)cc2)CC1
• InChI: InChI=1S/C49H62N8O5/c58-43(13-4-12-40-21-19-36-10-6-27-52-47(36)55-40)53-41-22-28-56(29-23-41)44(48(59)60)34-16-14-33(15-17-34)37-7-3-8-38(31-37)45(49(61)62)57-30-24-42(32-57)50-25-2-1-11-39-20-18-35-9-5-26-51-46(35)54-39/h3,7-8,14-21,31,41-42,44-45,50H,1-2,4-6,9-13,22-30,32H2,(H,51,54)(H,52,55)(H,53,58)(H,59,60)(H,61,62)/t42-,44-,45?/m1/s1
• InChIKey: RPEHBDUGBDBUMW-RAHJMZNQSA-N
• XLogP: 6.40
• TPSA: 172.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	6
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 (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid (CID 146608473) is (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid is O=C(CCCc1ccc2c(n1)NCCC2)NC1CCN([C@@H](C(=O)O)c2ccc(-c3cccc(C(C(=O)O)N4CC[C@@H](NCCCCc5ccc6c(n5)NCCC6)C4)c3)cc2)CC1.

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

The InChIKey is RPEHBDUGBDBUMW-RAHJMZNQSA-N. The full InChI is InChI=1S/C49H62N8O5/c58-43(13-4-12-40-21-19-36-10-6-27-52-47(36)55-40)53-41-22-28-56(29-23-41)44(48(59)60)34-16-14-33(15-17-34)37-7-3-8-38(31-37)45(49(61)62)57-30-24-42(32-57)50-25-2-1-11-39-20-18-35-9-5-26-51-46(35)54-39/h3,7-8,14-21,31,41-42,44-45,50H,1-2,4-6,9-13,22-30,32H2,(H,51,54)(H,52,55)(H,53,58)(H,59,60)(H,61,62)/t42-,44-,45?/m1/s1.

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

(2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid has a molecular weight of 843.09 g/mol, XLogP of 6.40, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[3-[carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylamino]pyrrolidin-1-yl]methyl]phenyl]phenyl]-2-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146608473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).