(2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid

C33H44N6O8 — CID 58520593

About (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid

(2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid (PubChem CID 58520593) has the molecular formula C33H44N6O8 and a molecular weight of 652.75 g/mol. Its IUPAC name is (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid
• PubChem CID: 58520593
• Molecular Formula: C33H44N6O8
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.32
• IUPAC Name: (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid
• SMILES: C[C@H](CC(=O)CN1CCN(C)CCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1)C(=O)O
• InChI: InChI=1S/C33H44N6O8/c1-22(32(43)44)18-25(40)20-38-12-10-36(3)11-13-39(21-29(41)34-23(2)33(45)46)17-15-37(14-16-38)19-24-8-9-27-30(42)26-6-4-5-7-28(26)47-31(27)35-24/h4-9,22-23H,10-21H2,1-3H3,(H,34,41)(H,43,44)(H,45,46)/t22-,23+/m1/s1
• InChIKey: CWIXUQOUYCQRGZ-PKTZIBPZSA-N
• XLogP: 0.96
• TPSA: 176.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid?

The IUPAC name of (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid (CID 58520593) is (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid?

The canonical SMILES for (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid is C[C@H](CC(=O)CN1CCN(C)CCN(CC(=O)N[C@@H](C)C(=O)O)CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CC1)C(=O)O.

What is the InChIKey of (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid?

The InChIKey is CWIXUQOUYCQRGZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H44N6O8/c1-22(32(43)44)18-25(40)20-38-12-10-36(3)11-13-39(21-29(41)34-23(2)33(45)46)17-15-37(14-16-38)19-24-8-9-27-30(42)26-6-4-5-7-28(26)47-31(27)35-24/h4-9,22-23H,10-21H2,1-3H3,(H,34,41)(H,43,44)(H,45,46)/t22-,23+/m1/s1.

What are the key properties of (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid?

(2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid has a molecular weight of 652.75 g/mol, XLogP of 0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 58520593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).