2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper

C42H67CuN9O11 — CID 162281441

IUPAC2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.[Cu]
InChIInChI=1S/C42H67N9O11.Cu/c1-28(2)22-33-32(41(60)48-61)7-5-21-62-31-11-9-29(10-12-31)23-34(47-40(33)59)36(53)24-30(6-3-14-46-42(43)44)35(52)8-4-13-45-37(54)25-49-15-17-50(26-38(55)56)19-20-51(18-16-49)27-39(57)58;/h9-12,28,30,32-34,61H,3-8,13-27H2,1-2H3,(H,45,54)(H,47,59)(H,48,60)(H,55,56)(H,57,58)(H4,43,44,46);/t30-,32+,33-,34+;/m1./s1
InChIKeyDDTJAVJJHRNIED-LNISSEMVSA-N
MW937.60 g/mol
LogP-0.15
Rot. Bonds21

About 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper

2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper (PubChem CID 162281441) has the molecular formula C42H67CuN9O11 and a molecular weight of 937.60 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper
PubChem CID162281441
Molecular FormulaC42H67CuN9O11
Molecular Weight937.60 g/mol
Exact Mass936.43
IUPAC Name2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.[Cu]
InChIInChI=1S/C42H67N9O11.Cu/c1-28(2)22-33-32(41(60)48-61)7-5-21-62-31-11-9-29(10-12-31)23-34(47-40(33)59)36(53)24-30(6-3-14-46-42(43)44)35(52)8-4-13-45-37(54)25-49-15-17-50(26-38(55)56)19-20-51(18-16-49)27-39(57)58;/h9-12,28,30,32-34,61H,3-8,13-27H2,1-2H3,(H,45,54)(H,47,59)(H,48,60)(H,55,56)(H,57,58)(H4,43,44,46);/t30-,32+,33-,34+;/m1./s1
InChIKeyDDTJAVJJHRNIED-LNISSEMVSA-N
XLogP-0.15
TPSA299.62 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.60
LogP ≤ 5-0.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper with MolForge

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Related Compounds

(6S,7R,10S)-10-[(3R)-7-amino-3-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxamide
CID 155607749
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
(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 164975757
tert-butyl N-[3-[[2-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]acetyl]amino]propyl]carbamate
CID 58582829
(6S,7R,10S)-6-N-hydroxy-10-N-[2-(methylamino)-2-oxoethyl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 10344307
(7S,8R,11S)-11-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-7-N-hydroxy-8-(3-methylbutyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 167130740
(6S,7R,10S)-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-[4-[2-(2-propoxyethoxy)ethoxy]butanoyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxamide
CID 155607756
N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide
CID 158453193
tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate
CID 10865129
S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CID 155097073
(6S,7R,10S)-6-N-hydroxy-10-N-[(2S)-1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 11763342
tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate
CID 10599508

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper (CID 162281441) is 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper is CC(C)C[C@H]1C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.[Cu].
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper?
The InChIKey is DDTJAVJJHRNIED-LNISSEMVSA-N. The full InChI is InChI=1S/C42H67N9O11.Cu/c1-28(2)22-33-32(41(60)48-61)7-5-21-62-31-11-9-29(10-12-31)23-34(47-40(33)59)36(53)24-30(6-3-14-46-42(43)44)35(52)8-4-13-45-37(54)25-49-15-17-50(26-38(55)56)19-20-51(18-16-49)27-39(57)58;/h9-12,28,30,32-34,61H,3-8,13-27H2,1-2H3,(H,45,54)(H,47,59)(H,48,60)(H,55,56)(H,57,58)(H4,43,44,46);/t30-,32+,33-,34+;/m1./s1.
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper?
2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper has a molecular weight of 937.60 g/mol, XLogP of -0.15, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper is sourced from PubChem (CID 162281441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).