3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)

C42H51N6NiO13+ — CID 6449910

IUPAC3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)
SMILESCC1(CC(N)=O)C2=NC(CC34N=C(/C=C5\N=C(C6=C([O-])CCC7C6=NC(C2)C7CC(=O)[O-])C(CCC(=O)[O-])C5CC(=O)[O-])C(CCC(=O)[O-])C3(C)CC(=O)N4)C1CCC(=O)[O-].[H+].[H+].[H+].[H+].[H+].[Ni+2]
InChIInChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-1/b24-13-;
InChIKeyCHVWTBUDWUYSFF-QFPZOENFSA-M
MW906.59 g/mol
LogP-4.14
Rot. Bonds15

About 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)

3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+) (PubChem CID 6449910) has the molecular formula C42H51N6NiO13+ and a molecular weight of 906.59 g/mol. Its IUPAC name is 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+).

Molecular Properties

Compound Name3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)
PubChem CID6449910
Molecular FormulaC42H51N6NiO13+
Molecular Weight906.59 g/mol
Exact Mass905.29
IUPAC Name3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)
SMILESCC1(CC(N)=O)C2=NC(CC34N=C(/C=C5\N=C(C6=C([O-])CCC7C6=NC(C2)C7CC(=O)[O-])C(CCC(=O)[O-])C5CC(=O)[O-])C(CCC(=O)[O-])C3(C)CC(=O)N4)C1CCC(=O)[O-].[H+].[H+].[H+].[H+].[H+].[Ni+2]
InChIInChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-1/b24-13-;
InChIKeyCHVWTBUDWUYSFF-QFPZOENFSA-M
XLogP-4.14
TPSA345.34 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.59
LogP ≤ 5-4.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)?
The IUPAC name of 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+) (CID 6449910) is 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+).
What is the SMILES notation for 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)?
The canonical SMILES for 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+) is CC1(CC(N)=O)C2=NC(CC34N=C(/C=C5\N=C(C6=C([O-])CCC7C6=NC(C2)C7CC(=O)[O-])C(CCC(=O)[O-])C5CC(=O)[O-])C(CCC(=O)[O-])C3(C)CC(=O)N4)C1CCC(=O)[O-].[H+].[H+].[H+].[H+].[H+].[Ni+2].
What is the InChIKey of 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)?
The InChIKey is CHVWTBUDWUYSFF-QFPZOENFSA-M. The full InChI is InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-1/b24-13-;.
What are the key properties of 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+)?
3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+) has a molecular weight of 906.59 g/mol, XLogP of -4.14, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(19Z)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14-oxido-25-oxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,14,16(28),19,21(27)-hexaen-17-yl]propanoate;hydron;nickel(2+) is sourced from PubChem (CID 6449910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).