ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate

C67H82N10O11 — CID 102161687

About ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 102161687) has the molecular formula C67H82N10O11 and a molecular weight of 1203.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 102161687
• Molecular Formula: C67H82N10O11
• Molecular Weight: 1203.45 g/mol
• Exact Mass: 1202.62
• IUPAC Name: ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)CCN(Cc2ccn(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)CC1
• InChI: InChI=1S/C67H82N10O11/c1-7-85-64(82)54(39-47-19-13-10-14-20-47)68-59(78)44-74-33-31-73(43-51-29-30-77(72-51)58-28-26-52-62(81)53-42-50(67(4,5)6)25-27-57(53)88-63(52)71-58)32-34-75(45-60(79)69-55(65(83)86-8-2)40-48-21-15-11-16-22-48)36-38-76(37-35-74)46-61(80)70-56(66(84)87-9-3)41-49-23-17-12-18-24-49/h10-30,42,54-56H,7-9,31-41,43-46H2,1-6H3,(H,68,78)(H,69,79)(H,70,80)/t54-,55-,56-/m0/s1
• InChIKey: WSJVMHLTEVEKJA-FISOEBTQSA-N
• XLogP: 5.42
• TPSA: 240.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.45
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate (CID 102161687) is ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)CCN(Cc2ccn(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)CC1.

What is the InChIKey of ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate?

The InChIKey is WSJVMHLTEVEKJA-FISOEBTQSA-N. The full InChI is InChI=1S/C67H82N10O11/c1-7-85-64(82)54(39-47-19-13-10-14-20-47)68-59(78)44-74-33-31-73(43-51-29-30-77(72-51)58-28-26-52-62(81)53-42-50(67(4,5)6)25-27-57(53)88-63(52)71-58)32-34-75(45-60(79)69-55(65(83)86-8-2)40-48-21-15-11-16-22-48)36-38-76(37-35-74)46-61(80)70-56(66(84)87-9-3)41-49-23-17-12-18-24-49/h10-30,42,54-56H,7-9,31-41,43-46H2,1-6H3,(H,68,78)(H,69,79)(H,70,80)/t54-,55-,56-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 1203.45 g/mol, XLogP of 5.42, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102161687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).