ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate

C36H51N7O8 — CID 101464935

About ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate

ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate (PubChem CID 101464935) has the molecular formula C36H51N7O8 and a molecular weight of 709.85 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
• PubChem CID: 101464935
• Molecular Formula: C36H51N7O8
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.38
• IUPAC Name: ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)NC(=O)CN1CCN(C)CCN(CC(=O)N[C@H](C)C(=O)OCC)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1
• InChI: InChI=1S/C36H51N7O8/c1-6-49-35(47)25(3)37-31(44)23-42-16-14-40(5)15-17-43(24-32(45)38-26(4)36(48)50-7-2)21-19-41(18-20-42)22-27-12-13-29-33(46)28-10-8-9-11-30(28)51-34(29)39-27/h8-13,25-26H,6-7,14-24H2,1-5H3,(H,37,44)(H,38,45)/t25-,26-/m1/s1
• InChIKey: OUROPGACZDQRLM-CLJLJLNGSA-N
• XLogP: 0.83
• TPSA: 166.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate (CID 101464935) is ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)CN1CCN(C)CCN(CC(=O)N[C@H](C)C(=O)OCC)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1.

What is the InChIKey of ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?

The InChIKey is OUROPGACZDQRLM-CLJLJLNGSA-N. The full InChI is InChI=1S/C36H51N7O8/c1-6-49-35(47)25(3)37-31(44)23-42-16-14-40(5)15-17-43(24-32(45)38-26(4)36(48)50-7-2)21-19-41(18-20-42)22-27-12-13-29-33(46)28-10-8-9-11-30(28)51-34(29)39-27/h8-13,25-26H,6-7,14-24H2,1-5H3,(H,37,44)(H,38,45)/t25-,26-/m1/s1.

What are the key properties of ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?

ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate has a molecular weight of 709.85 g/mol, XLogP of 0.83, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 101464935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).