copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid

C36H51CuF2N9O11+2 — CID 163787717

About copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid

copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid (PubChem CID 163787717) has the molecular formula C36H51CuF2N9O11+2 and a molecular weight of 887.40 g/mol. Its IUPAC name is copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid.

Molecular Properties

• Compound Name: copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid
• PubChem CID: 163787717
• Molecular Formula: C36H51CuF2N9O11+2
• Molecular Weight: 887.40 g/mol
• Exact Mass: 886.30
• IUPAC Name: copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid
• SMILES: [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccnc(CNC(=O)CCOCCOCCNC(=O)CCC(C(=O)O)N2CCN(C(=C)O)CCN(C(=O)O)CC2)c1.[Cu+2]
• InChI: InChI=1S/C36H51F2N9O11.Cu/c1-24(33(52)47-23-36(37,38)21-29(47)39-3)43-32(51)26-6-8-40-27(20-26)22-42-31(50)7-16-57-18-19-58-17-9-41-30(49)5-4-28(34(53)54)45-12-10-44(25(2)48)11-14-46(15-13-45)35(55)56;/h6,8,20,24,28-29,48H,2,4-5,7,9-19,21-23H2,1H3,(H,41,49)(H,42,50)(H,43,51)(H,53,54)(H,55,56);/q;+2/t24-,28?,29-;/m0./s1
• InChIKey: WTJTZHWINVGYLK-QTIHQARTSA-N
• XLogP: 0.33
• TPSA: 247.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.40
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid?

The IUPAC name of copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid (CID 163787717) is copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid.

What is the SMILES notation for copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid?

The canonical SMILES for copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid is [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)c1ccnc(CNC(=O)CCOCCOCCNC(=O)CCC(C(=O)O)N2CCN(C(=C)O)CCN(C(=O)O)CC2)c1.[Cu+2].

What is the InChIKey of copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid?

The InChIKey is WTJTZHWINVGYLK-QTIHQARTSA-N. The full InChI is InChI=1S/C36H51F2N9O11.Cu/c1-24(33(52)47-23-36(37,38)21-29(47)39-3)43-32(51)26-6-8-40-27(20-26)22-42-31(50)7-16-57-18-19-58-17-9-41-30(49)5-4-28(34(53)54)45-12-10-44(25(2)48)11-14-46(15-13-45)35(55)56;/h6,8,20,24,28-29,48H,2,4-5,7,9-19,21-23H2,1H3,(H,41,49)(H,42,50)(H,43,51)(H,53,54)(H,55,56);/q;+2/t24-,28?,29-;/m0./s1.

What are the key properties of copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid?

copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid has a molecular weight of 887.40 g/mol, XLogP of 0.33, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper 4-[1-carboxy-4-[2-[2-[3-[[4-[[(2S)-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-7-(1-hydroxyethenyl)-1,4,7-triazonane-1-carboxylic acid is sourced from PubChem (CID 163787717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).