2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid

C41H58N8O13S — CID 147810748

IUPAC2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)Cn1ccnc1CN(CCCCCCCCCCCC(=O)CCCc1ccc(NS(=O)O)cc1)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C41H58N8O13S/c50-33(13-10-11-31-14-16-32(17-15-31)44-63(61)62)12-8-6-4-2-1-3-5-7-9-20-45(23-34-42-18-21-46(34)25-36(51)48(27-38(53)54)28-39(55)56)24-35-43-19-22-47(35)26-37(52)49(29-40(57)58)30-41(59)60/h14-19,21-22,44H,1-13,20,23-30H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyJKDYTYSOAKHDHF-UHFFFAOYSA-N
MW903.02 g/mol
LogP3.12
Rot. Bonds34

About 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 147810748) has the molecular formula C41H58N8O13S and a molecular weight of 903.02 g/mol. Its IUPAC name is 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID147810748
Molecular FormulaC41H58N8O13S
Molecular Weight903.02 g/mol
Exact Mass902.38
IUPAC Name2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)Cn1ccnc1CN(CCCCCCCCCCCC(=O)CCCc1ccc(NS(=O)O)cc1)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C41H58N8O13S/c50-33(13-10-11-31-14-16-32(17-15-31)44-63(61)62)12-8-6-4-2-1-3-5-7-9-20-45(23-34-42-18-21-46(34)25-36(51)48(27-38(53)54)28-39(55)56)24-35-43-19-22-47(35)26-37(52)49(29-40(57)58)30-41(59)60/h14-19,21-22,44H,1-13,20,23-30H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyJKDYTYSOAKHDHF-UHFFFAOYSA-N
XLogP3.12
TPSA295.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid (CID 147810748) is 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)Cn1ccnc1CN(CCCCCCCCCCCC(=O)CCCc1ccc(NS(=O)O)cc1)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is JKDYTYSOAKHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N8O13S/c50-33(13-10-11-31-14-16-32(17-15-31)44-63(61)62)12-8-6-4-2-1-3-5-7-9-20-45(23-34-42-18-21-46(34)25-36(51)48(27-38(53)54)28-39(55)56)24-35-43-19-22-47(35)26-37(52)49(29-40(57)58)30-41(59)60/h14-19,21-22,44H,1-13,20,23-30H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 903.02 g/mol, XLogP of 3.12, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[12-oxo-15-[4-(sulfinoamino)phenyl]pentadecyl]amino]methyl]imidazol-1-yl]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 147810748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).