5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C33H51BN8O13 — CID 174091773

About 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 174091773) has the molecular formula C33H51BN8O13 and a molecular weight of 778.63 g/mol. Its IUPAC name is 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 174091773
• Molecular Formula: C33H51BN8O13
• Molecular Weight: 778.63 g/mol
• Exact Mass: 778.37
• IUPAC Name: 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: C[C@@H](NC(=O)c1ccc(NNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N1CCC[C@H]1B(O)O
• InChI: InChI=1S/C33H51BN8O13/c1-22(32(51)42-10-2-3-26(42)34(54)55)35-31(50)23-4-6-24(7-5-23)36-37-27(43)9-8-25(33(52)53)41-17-15-39(20-29(46)47)13-11-38(19-28(44)45)12-14-40(16-18-41)21-30(48)49/h4-7,22,25-26,36,54-55H,2-3,8-21H2,1H3,(H,35,50)(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,52,53)/t22-,25?,26+/m1/s1
• InChIKey: UWRREDKTBANEJO-UAIDJVFNSA-N
• XLogP: -3.04
• TPSA: 293.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.63
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 174091773) is 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is C[C@@H](NC(=O)c1ccc(NNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N1CCC[C@H]1B(O)O.

What is the InChIKey of 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is UWRREDKTBANEJO-UAIDJVFNSA-N. The full InChI is InChI=1S/C33H51BN8O13/c1-22(32(51)42-10-2-3-26(42)34(54)55)35-31(50)23-4-6-24(7-5-23)36-37-27(43)9-8-25(33(52)53)41-17-15-39(20-29(46)47)13-11-38(19-28(44)45)12-14-40(16-18-41)21-30(48)49/h4-7,22,25-26,36,54-55H,2-3,8-21H2,1H3,(H,35,50)(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,52,53)/t22-,25?,26+/m1/s1.

What are the key properties of 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 778.63 g/mol, XLogP of -3.04, 17 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 174091773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).