3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)

C42H46N6NiO14 — CID 126970646

IUPAC3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)
SMILESC[C@@]1(CC(N)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc(n2)[C@H]1CCC(=O)O)[C@@](C)(CC(N)=O)[C@@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O.[Ni+2]
InChIInChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H12,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1
InChIKeyRIGHEWUFSUWNMM-QIISWYHFSA-L
MW917.55 g/mol
LogP2.75
Rot. Bonds20

About 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)

3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+) (PubChem CID 126970646) has the molecular formula C42H46N6NiO14 and a molecular weight of 917.55 g/mol. Its IUPAC name is 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+).

Molecular Properties

Compound Name3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)
PubChem CID126970646
Molecular FormulaC42H46N6NiO14
Molecular Weight917.55 g/mol
Exact Mass916.24
IUPAC Name3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)
SMILESC[C@@]1(CC(N)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc(n2)[C@H]1CCC(=O)O)[C@@](C)(CC(N)=O)[C@@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O.[Ni+2]
InChIInChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H12,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1
InChIKeyRIGHEWUFSUWNMM-QIISWYHFSA-L
XLogP2.75
TPSA363.96 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.55
LogP ≤ 52.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)?
The IUPAC name of 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+) (CID 126970646) is 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+).
What is the SMILES notation for 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)?
The canonical SMILES for 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+) is C[C@@]1(CC(N)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc(n2)[C@H]1CCC(=O)O)[C@@](C)(CC(N)=O)[C@@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O.[Ni+2].
What is the InChIKey of 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)?
The InChIKey is RIGHEWUFSUWNMM-QIISWYHFSA-L. The full InChI is InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H12,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1.
What are the key properties of 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)?
3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+) has a molecular weight of 917.55 g/mol, XLogP of 2.75, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+) is sourced from PubChem (CID 126970646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).