copper;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

C31H58CuN10O5 — CID 155925749

IUPACcopper;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
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.[Cu]
InChIInChI=1S/C31H58N10O5.Cu/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
InChIKeyOIZQMWKMUXMQMS-JAQKLANPSA-N
MW714.42 g/mol
LogP-0.76
Rot. Bonds13

About copper;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

copper;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 (PubChem CID 155925749) has the molecular formula C31H58CuN10O5 and a molecular weight of 714.42 g/mol. Its IUPAC name is copper;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.

Molecular Properties

Compound Namecopper;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
PubChem CID155925749
Molecular FormulaC31H58CuN10O5
Molecular Weight714.42 g/mol
Exact Mass713.39
IUPAC Namecopper;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
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.[Cu]
InChIInChI=1S/C31H58N10O5.Cu/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
InChIKeyOIZQMWKMUXMQMS-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 ≤ 500714.42
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze copper;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;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?
The IUPAC name of copper;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 (CID 155925749) is copper;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.
What is the SMILES notation for copper;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?
The canonical SMILES for copper;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 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.[Cu].
What is the InChIKey of copper;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?
The InChIKey is OIZQMWKMUXMQMS-JAQKLANPSA-N. The full InChI is InChI=1S/C31H58N10O5.Cu/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 copper;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?
copper;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 has a molecular weight of 714.42 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 copper;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 is sourced from PubChem (CID 155925749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).