2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H48BN7O10 — CID 166034862

About 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 166034862) has the molecular formula C26H48BN7O10 and a molecular weight of 629.52 g/mol. Its IUPAC name is 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 166034862
• Molecular Formula: C26H48BN7O10
• Molecular Weight: 629.52 g/mol
• Exact Mass: 629.36
• IUPAC Name: 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC[C@H]1B(O)O
• InChI: InChI=1S/C26H48BN7O10/c28-20(26(42)34-7-3-5-21(34)27(43)44)4-1-2-6-29-22(35)16-30-8-10-31(17-23(36)37)12-14-33(19-25(40)41)15-13-32(11-9-30)18-24(38)39/h20-21,43-44H,1-19,28H2,(H,29,35)(H,36,37)(H,38,39)(H,40,41)/t20-,21-/m0/s1
• InChIKey: VLFKXYGMSFHFPH-SFTDATJTSA-N
• XLogP: -3.92
• TPSA: 240.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 166034862) is 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N1CCC[C@H]1B(O)O.

What is the InChIKey of 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is VLFKXYGMSFHFPH-SFTDATJTSA-N. The full InChI is InChI=1S/C26H48BN7O10/c28-20(26(42)34-7-3-5-21(34)27(43)44)4-1-2-6-29-22(35)16-30-8-10-31(17-23(36)37)12-14-33(19-25(40)41)15-13-32(11-9-30)18-24(38)39/h20-21,43-44H,1-19,28H2,(H,29,35)(H,36,37)(H,38,39)(H,40,41)/t20-,21-/m0/s1.

What are the key properties of 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 629.52 g/mol, XLogP of -3.92, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(5S)-5-amino-6-[(2R)-2-boronopyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 166034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).