2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C44H64N8O12 — CID 138705664

About 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138705664) has the molecular formula C44H64N8O12 and a molecular weight of 897.04 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 138705664
• Molecular Formula: C44H64N8O12
• Molecular Weight: 897.04 g/mol
• Exact Mass: 896.46
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)NCc2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
• InChI: InChI=1S/C44H64N8O12/c1-30(2)22-36-35(43(61)48-63)4-3-21-64-34-11-9-31(10-12-34)23-37(47-42(36)60)44(62)46-25-33-7-5-32(6-8-33)24-45-38(53)26-49-13-15-50(27-39(54)55)17-19-52(29-41(58)59)20-18-51(16-14-49)28-40(56)57/h5-12,30,35-37,63H,3-4,13-29H2,1-2H3,(H,45,53)(H,46,62)(H,47,60)(H,48,61)(H,54,55)(H,56,57)(H,58,59)/t35-,36+,37+/m0/s1
• InChIKey: WDQPXJMSSZPTMQ-HKIDPNTFSA-N
• XLogP: 0.08
• TPSA: 270.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.04
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138705664) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C[C@H]1C(=O)N[C@@H](C(=O)NCc2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WDQPXJMSSZPTMQ-HKIDPNTFSA-N. The full InChI is InChI=1S/C44H64N8O12/c1-30(2)22-36-35(43(61)48-63)4-3-21-64-34-11-9-31(10-12-34)23-37(47-42(36)60)44(62)46-25-33-7-5-32(6-8-33)24-45-38(53)26-49-13-15-50(27-39(54)55)17-19-52(29-41(58)59)20-18-51(16-14-49)28-40(56)57/h5-12,30,35-37,63H,3-4,13-29H2,1-2H3,(H,45,53)(H,46,62)(H,47,60)(H,48,61)(H,54,55)(H,56,57)(H,58,59)/t35-,36+,37+/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 897.04 g/mol, XLogP of 0.08, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).