methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel

C31H58N10NiO5 — CID 155924052

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1)C(C)C)C(C)C)C(C)C.[Ni]
InChIInChI=1S/C31H58N10O5.Ni/c1-21(2)26(29(43)36-27(22(3)4)30(44)37-28(23(5)6)31(45)46-7)35-25(42)20-41-19-24(38-39-41)18-40-16-9-12-33-14-13-32-10-8-11-34-15-17-40;/h19,21-23,26-28,32-34H,8-18,20H2,1-7H3,(H,35,42)(H,36,43)(H,37,44);/t26-,27-,28-;/m0./s1
InChIKeyUMMXYBMBLXUZBI-JAQKLANPSA-N
MW709.56 g/mol
LogP-0.76
Rot. Bonds13

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel (PubChem CID 155924052) has the molecular formula C31H58N10NiO5 and a molecular weight of 709.56 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel
PubChem CID155924052
Molecular FormulaC31H58N10NiO5
Molecular Weight709.56 g/mol
Exact Mass708.39
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1)C(C)C)C(C)C)C(C)C.[Ni]
InChIInChI=1S/C31H58N10O5.Ni/c1-21(2)26(29(43)36-27(22(3)4)30(44)37-28(23(5)6)31(45)46-7)35-25(42)20-41-19-24(38-39-41)18-40-16-9-12-33-14-13-32-10-8-11-34-15-17-40;/h19,21-23,26-28,32-34H,8-18,20H2,1-7H3,(H,35,42)(H,36,43)(H,37,44);/t26-,27-,28-;/m0./s1
InChIKeyUMMXYBMBLXUZBI-JAQKLANPSA-N
XLogP-0.76
TPSA183.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.56
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel (CID 155924052) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1)C(C)C)C(C)C)C(C)C.[Ni].
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel?
The InChIKey is UMMXYBMBLXUZBI-JAQKLANPSA-N. The full InChI is InChI=1S/C31H58N10O5.Ni/c1-21(2)26(29(43)36-27(22(3)4)30(44)37-28(23(5)6)31(45)46-7)35-25(42)20-41-19-24(38-39-41)18-40-16-9-12-33-14-13-32-10-8-11-34-15-17-40;/h19,21-23,26-28,32-34H,8-18,20H2,1-7H3,(H,35,42)(H,36,43)(H,37,44);/t26-,27-,28-;/m0./s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel has a molecular weight of 709.56 g/mol, XLogP of -0.76, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]butanoate;nickel is sourced from PubChem (CID 155924052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).