(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid

C40H58N10O11 — CID 70253121

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 70253121) has the molecular formula C40H58N10O11 and a molecular weight of 854.96 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 70253121
• Molecular Formula: C40H58N10O11
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.43
• IUPAC Name: (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCN4)C2=O)cn1
• InChI: InChI=1S/C40H58N10O11/c1-61-34-7-6-29(22-43-34)32(21-35(52)53)50-19-18-49(40(50)60)9-3-5-31-30(20-28-4-2-8-41-39(28)44-31)23-42-33(51)24-45-10-12-46(25-36(54)55)14-16-48(27-38(58)59)17-15-47(13-11-45)26-37(56)57/h6-7,20,22,32H,2-5,8-19,21,23-27H2,1H3,(H,41,44)(H,42,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t32-/m0/s1
• InChIKey: PTACDAMAPODNHU-YTTGMZPUSA-N
• XLogP: -0.18
• TPSA: 261.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid?

The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid (CID 70253121) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCN4)C2=O)cn1.

What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid?

The InChIKey is PTACDAMAPODNHU-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H58N10O11/c1-61-34-7-6-29(22-43-34)32(21-35(52)53)50-19-18-49(40(50)60)9-3-5-31-30(20-28-4-2-8-41-39(28)44-31)23-42-33(51)24-45-10-12-46(25-36(54)55)14-16-48(27-38(58)59)17-15-47(13-11-45)26-37(56)57/h6-7,20,22,32H,2-5,8-19,21,23-27H2,1H3,(H,41,44)(H,42,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t32-/m0/s1.

What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid?

(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 854.96 g/mol, XLogP of -0.18, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-[3-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 70253121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).