2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid

C22H31N5O7S — CID 166074920

IUPAC2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(CNC(=O)Cc2ccc(NC=S)cc2)N(CC(=O)O)CC1
InChIInChI=1S/C22H31N5O7S/c28-19(9-16-1-3-17(4-2-16)24-15-35)23-10-18-11-26(13-21(31)32)6-5-25(12-20(29)30)7-8-27(18)14-22(33)34/h1-4,15,18H,5-14H2,(H,23,28)(H,24,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyGNCSWUBGCLLHBM-UHFFFAOYSA-N
MW509.59 g/mol
LogP-0.74
Rot. Bonds12

About 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 166074920) has the molecular formula C22H31N5O7S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID166074920
Molecular FormulaC22H31N5O7S
Molecular Weight509.59 g/mol
Exact Mass509.19
IUPAC Name2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(CNC(=O)Cc2ccc(NC=S)cc2)N(CC(=O)O)CC1
InChIInChI=1S/C22H31N5O7S/c28-19(9-16-1-3-17(4-2-16)24-15-35)23-10-18-11-26(13-21(31)32)6-5-25(12-20(29)30)7-8-27(18)14-22(33)34/h1-4,15,18H,5-14H2,(H,23,28)(H,24,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyGNCSWUBGCLLHBM-UHFFFAOYSA-N
XLogP-0.74
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid (CID 166074920) is 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CC(CNC(=O)Cc2ccc(NC=S)cc2)N(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is GNCSWUBGCLLHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O7S/c28-19(9-16-1-3-17(4-2-16)24-15-35)23-10-18-11-26(13-21(31)32)6-5-25(12-20(29)30)7-8-27(18)14-22(33)34/h1-4,15,18H,5-14H2,(H,23,28)(H,24,35)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 509.59 g/mol, XLogP of -0.74, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-5-[[[2-[4-(methanethioylamino)phenyl]acetyl]amino]methyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 166074920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).