CID 23304978

C27H45GaN9O12 — CID 23304978

IUPAC—
SMILESCC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O.[Ga]
InChIInChI=1S/C27H45N9O12.Ga/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);
InChIKeyPXCFHQLUCFWDBG-UHFFFAOYSA-N
MW757.43 g/mol
LogP-4.52
Rot. Bonds12

About CID 23304978

CID 23304978 (PubChem CID 23304978) has the molecular formula C27H45GaN9O12 and a molecular weight of 757.43 g/mol.

Molecular Properties

Compound NameCID 23304978
PubChem CID23304978
Molecular FormulaC27H45GaN9O12
Molecular Weight757.43 g/mol
Exact Mass756.24
IUPAC Name—
SMILESCC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O.[Ga]
InChIInChI=1S/C27H45N9O12.Ga/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);
InChIKeyPXCFHQLUCFWDBG-UHFFFAOYSA-N
XLogP-4.52
TPSA296.22 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.43
LogP ≤ 5-4.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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
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
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
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
(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
(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
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
(Z)-N-[(6R,12R,15S,18S,21R,27S,30R)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
CID 162801720
(E)-N-[(6S,12S,15S,18R,21S,27S,30S)-6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-12,18-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
CID 23375927

Frequently Asked Questions

What is the IUPAC name of CID 23304978?
The IUPAC name of CID 23304978 (CID 23304978) is not available.
What is the SMILES notation for CID 23304978?
The canonical SMILES for CID 23304978 is CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O.[Ga].
What is the InChIKey of CID 23304978?
The InChIKey is PXCFHQLUCFWDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N9O12.Ga/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);.
What are the key properties of CID 23304978?
CID 23304978 has a molecular weight of 757.43 g/mol, XLogP of -4.52, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23304978 is sourced from PubChem (CID 23304978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).