methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate

C36H45N9O12 — CID 53496809

IUPACmethyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(CCCn1cc(CN(CC(=O)NCC(=O)OC)C(=O)CNC(=O)OCc2ccccc2)nn1)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C36H45N9O12/c1-54-33(50)18-37-29(46)22-43(31(48)16-39-35(52)56-24-26-10-5-3-6-11-26)14-9-15-45-21-28(41-42-45)20-44(23-30(47)38-19-34(51)55-2)32(49)17-40-36(53)57-25-27-12-7-4-8-13-27/h3-8,10-13,21H,9,14-20,22-25H2,1-2H3,(H,37,46)(H,38,47)(H,39,52)(H,40,53)
InChIKeyNMZBNARVSMAWET-UHFFFAOYSA-N
MW795.81 g/mol
LogP-0.74
Rot. Bonds22

About methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate (PubChem CID 53496809) has the molecular formula C36H45N9O12 and a molecular weight of 795.81 g/mol. Its IUPAC name is methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
PubChem CID53496809
Molecular FormulaC36H45N9O12
Molecular Weight795.81 g/mol
Exact Mass795.32
IUPAC Namemethyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(CCCn1cc(CN(CC(=O)NCC(=O)OC)C(=O)CNC(=O)OCc2ccccc2)nn1)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C36H45N9O12/c1-54-33(50)18-37-29(46)22-43(31(48)16-39-35(52)56-24-26-10-5-3-6-11-26)14-9-15-45-21-28(41-42-45)20-44(23-30(47)38-19-34(51)55-2)32(49)17-40-36(53)57-25-27-12-7-4-8-13-27/h3-8,10-13,21H,9,14-20,22-25H2,1-2H3,(H,37,46)(H,38,47)(H,39,52)(H,40,53)
InChIKeyNMZBNARVSMAWET-UHFFFAOYSA-N
XLogP-0.74
TPSA258.79 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.81
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
CID 53497079
methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 102368678
ethyl 2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 25184628
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 165342996
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
CID 143198719
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate
CID 101052206
N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate (CID 53496809) is methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(CCCn1cc(CN(CC(=O)NCC(=O)OC)C(=O)CNC(=O)OCc2ccccc2)nn1)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
The InChIKey is NMZBNARVSMAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O12/c1-54-33(50)18-37-29(46)22-43(31(48)16-39-35(52)56-24-26-10-5-3-6-11-26)14-9-15-45-21-28(41-42-45)20-44(23-30(47)38-19-34(51)55-2)32(49)17-40-36(53)57-25-27-12-7-4-8-13-27/h3-8,10-13,21H,9,14-20,22-25H2,1-2H3,(H,37,46)(H,38,47)(H,39,52)(H,40,53).
What are the key properties of methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate has a molecular weight of 795.81 g/mol, XLogP of -0.74, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 53496809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).