2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid

C29H34N4O10 — CID 89133236

IUPAC2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
SMILESCC1(C)c2ccccc2N(CCN(CC(=O)O)CC(=O)O)C12C=Cc1cc(N(O)O)cc(CN(CC=O)CC(=O)O)c1O2
InChIInChI=1S/C29H34N4O10/c1-28(2)22-5-3-4-6-23(22)32(10-9-30(16-24(35)36)17-25(37)38)29(28)8-7-19-13-21(33(41)42)14-20(27(19)43-29)15-31(11-12-34)18-26(39)40/h3-8,12-14,41-42H,9-11,15-18H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyGBSDDTGKUDWDHH-UHFFFAOYSA-N
MW598.61 g/mol
LogP1.73
Rot. Bonds14

About 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid (PubChem CID 89133236) has the molecular formula C29H34N4O10 and a molecular weight of 598.61 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
PubChem CID89133236
Molecular FormulaC29H34N4O10
Molecular Weight598.61 g/mol
Exact Mass598.23
IUPAC Name2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
SMILESCC1(C)c2ccccc2N(CCN(CC(=O)O)CC(=O)O)C12C=Cc1cc(N(O)O)cc(CN(CC=O)CC(=O)O)c1O2
InChIInChI=1S/C29H34N4O10/c1-28(2)22-5-3-4-6-23(22)32(10-9-30(16-24(35)36)17-25(37)38)29(28)8-7-19-13-21(33(41)42)14-20(27(19)43-29)15-31(11-12-34)18-26(39)40/h3-8,12-14,41-42H,9-11,15-18H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyGBSDDTGKUDWDHH-UHFFFAOYSA-N
XLogP1.73
TPSA191.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid (CID 89133236) is 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid is CC1(C)c2ccccc2N(CCN(CC(=O)O)CC(=O)O)C12C=Cc1cc(N(O)O)cc(CN(CC=O)CC(=O)O)c1O2.
What is the InChIKey of 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?
The InChIKey is GBSDDTGKUDWDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O10/c1-28(2)22-5-3-4-6-23(22)32(10-9-30(16-24(35)36)17-25(37)38)29(28)8-7-19-13-21(33(41)42)14-20(27(19)43-29)15-31(11-12-34)18-26(39)40/h3-8,12-14,41-42H,9-11,15-18H2,1-2H3,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid has a molecular weight of 598.61 g/mol, XLogP of 1.73, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[8-[[carboxymethyl(2-oxoethyl)amino]methyl]-6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid is sourced from PubChem (CID 89133236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).