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

C36H50N6O8 — CID 58520595

IUPACethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate
SMILESCCOC(=O)[C@H](C)CC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)C(=O)OCC)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1
InChIInChI=1S/C36H50N6O8/c1-5-48-35(46)25(3)21-28(43)23-40-15-13-37-14-16-41(24-32(44)38-26(4)36(47)49-6-2)18-20-42(19-17-40)22-27-11-12-30-33(45)29-9-7-8-10-31(29)50-34(30)39-27/h7-12,25-26,37H,5-6,13-24H2,1-4H3,(H,38,44)/t25-,26+/m1/s1
InChIKeyHUKIBQVUOHQCDX-FTJBHMTQSA-N
MW694.83 g/mol
LogP1.58
Rot. Bonds13

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

ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate (PubChem CID 58520595) has the molecular formula C36H50N6O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate
PubChem CID58520595
Molecular FormulaC36H50N6O8
Molecular Weight694.83 g/mol
Exact Mass694.37
IUPAC Nameethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate
SMILESCCOC(=O)[C@H](C)CC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)C(=O)OCC)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1
InChIInChI=1S/C36H50N6O8/c1-5-48-35(46)25(3)21-28(43)23-40-15-13-37-14-16-41(24-32(44)38-26(4)36(47)49-6-2)18-20-42(19-17-40)22-27-11-12-30-33(45)29-9-7-8-10-31(29)50-34(30)39-27/h7-12,25-26,37H,5-6,13-24H2,1-4H3,(H,38,44)/t25-,26+/m1/s1
InChIKeyHUKIBQVUOHQCDX-FTJBHMTQSA-N
XLogP1.58
TPSA163.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate?
The IUPAC name of ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate (CID 58520595) is ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate.
What is the SMILES notation for ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate?
The canonical SMILES for ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate is CCOC(=O)[C@H](C)CC(=O)CN1CCNCCN(CC(=O)N[C@@H](C)C(=O)OCC)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1.
What is the InChIKey of ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate?
The InChIKey is HUKIBQVUOHQCDX-FTJBHMTQSA-N. The full InChI is InChI=1S/C36H50N6O8/c1-5-48-35(46)25(3)21-28(43)23-40-15-13-37-14-16-41(24-32(44)38-26(4)36(47)49-6-2)18-20-42(19-17-40)22-27-11-12-30-33(45)29-9-7-8-10-31(29)50-34(30)39-27/h7-12,25-26,37H,5-6,13-24H2,1-4H3,(H,38,44)/t25-,26+/m1/s1.
What are the key properties of ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate?
ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate has a molecular weight of 694.83 g/mol, XLogP of 1.58, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate is sourced from PubChem (CID 58520595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).