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;zinc

C31H58N10O5Zn — CID 155924878

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;zinc
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.[Zn]
InChIInChI=1S/C31H58N10O5.Zn/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
InChIKeyNCSGDWUCLHKBHH-JAQKLANPSA-N
MW716.26 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;zinc

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;zinc (PubChem CID 155924878) has the molecular formula C31H58N10O5Zn and a molecular weight of 716.26 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;zinc.

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;zinc
PubChem CID155924878
Molecular FormulaC31H58N10O5Zn
Molecular Weight716.26 g/mol
Exact Mass714.39
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;zinc
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.[Zn]
InChIInChI=1S/C31H58N10O5.Zn/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
InChIKeyNCSGDWUCLHKBHH-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 ≤ 500716.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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;zinc 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;zinc?
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;zinc (CID 155924878) 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;zinc.
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;zinc?
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;zinc 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.[Zn].
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;zinc?
The InChIKey is NCSGDWUCLHKBHH-JAQKLANPSA-N. The full InChI is InChI=1S/C31H58N10O5.Zn/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;zinc?
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;zinc has a molecular weight of 716.26 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;zinc is sourced from PubChem (CID 155924878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).