3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid

C31H47N9O18 — CID 152772183

IUPAC3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid
SMILESCC1NC(=O)CNC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C31H47N9O18/c1-16-28(52)32-15-21(42)35-18(6-3-9-39(57)23(44)12-26(48)49)30(54)37-19(7-4-10-40(58)24(45)13-27(50)51)31(55)36-17(29(53)33-14-20(41)34-16)5-2-8-38(56)22(43)11-25(46)47/h16-19,56-58H,2-15H2,1H3,(H,32,52)(H,33,53)(H,34,41)(H,35,42)(H,36,55)(H,37,54)(H,46,47)(H,48,49)(H,50,51)
InChIKeyRKBVBZLUGHDEEW-UHFFFAOYSA-N
MW833.76 g/mol
LogP-5.39
Rot. Bonds18

About 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid

3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid (PubChem CID 152772183) has the molecular formula C31H47N9O18 and a molecular weight of 833.76 g/mol. Its IUPAC name is 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid
PubChem CID152772183
Molecular FormulaC31H47N9O18
Molecular Weight833.76 g/mol
Exact Mass833.30
IUPAC Name3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid
SMILESCC1NC(=O)CNC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C31H47N9O18/c1-16-28(52)32-15-21(42)35-18(6-3-9-39(57)23(44)12-26(48)49)30(54)37-19(7-4-10-40(58)24(45)13-27(50)51)31(55)36-17(29(53)33-14-20(41)34-16)5-2-8-38(56)22(43)11-25(46)47/h16-19,56-58H,2-15H2,1H3,(H,32,52)(H,33,53)(H,34,41)(H,35,42)(H,36,55)(H,37,54)(H,46,47)(H,48,49)(H,50,51)
InChIKeyRKBVBZLUGHDEEW-UHFFFAOYSA-N
XLogP-5.39
TPSA408.12 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.76
LogP ≤ 5-5.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(2S,5S,8R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 23451539
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide;iron
CID 53297345
CID 23304978
CID 23304978
N-[3-[(2S,5S,8S,14R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
CID 5289136
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide
CID 121489512
2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
(Z)-N-[3-[(2S,8S,11S,14S,17S)-8,11-bis(hydroxymethyl)-14,17-bis[3-[[(Z)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-5-hydroxy-3-methyl-N-oxidopent-2-enamide
CID 139031707
tert-butyl N-[4-[(3S,9S)-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate
CID 145201831
(E)-N,5-dihydroxy-N-[3-[17-[2-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]ethyl]-5-[3-[hydroxy-[(E)-5-hydroxy-4-methylpent-2-enoyl]amino]propyl]-8,11-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-4-methylpent-2-enamide
CID 24954020
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid (CID 152772183) is 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid is CC1NC(=O)CNC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)C(CCCN(O)C(=O)CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid?
The InChIKey is RKBVBZLUGHDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N9O18/c1-16-28(52)32-15-21(42)35-18(6-3-9-39(57)23(44)12-26(48)49)30(54)37-19(7-4-10-40(58)24(45)13-27(50)51)31(55)36-17(29(53)33-14-20(41)34-16)5-2-8-38(56)22(43)11-25(46)47/h16-19,56-58H,2-15H2,1H3,(H,32,52)(H,33,53)(H,34,41)(H,35,42)(H,36,55)(H,37,54)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid?
3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid has a molecular weight of 833.76 g/mol, XLogP of -5.39, 18 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5,8-bis[3-[(2-carboxyacetyl)-hydroxyamino]propyl]-14-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-oxopropanoic acid is sourced from PubChem (CID 152772183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).