(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

C40H65N9O17 — CID 24954020

IUPAC(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
SMILESC/C(=C\C(=O)N(O)CCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(O)C(=O)/C=C/C(C)CO)NC(=O)C(CCCN(O)C(=O)/C=C/C(C)CO)NC1=O)CCO
InChIInChI=1S/C40H65N9O17/c1-24(13-17-50)18-35(58)49(66)16-12-29-39(62)44-27(6-4-14-47(64)33(56)10-8-25(2)20-51)37(60)43-28(7-5-15-48(65)34(57)11-9-26(3)21-52)38(61)46-31(23-54)40(63)45-30(22-53)36(59)41-19-32(55)42-29/h8-11,18,25-31,50-54,64-66H,4-7,12-17,19-23H2,1-3H3,(H,41,59)(H,42,55)(H,43,60)(H,44,62)(H,45,63)(H,46,61)/b10-8+,11-9+,24-18+
InChIKeyPAPFAOQWHKXADJ-YSKWZHCNSA-N
MW944.01 g/mol
LogP-5.17
Rot. Bonds22

About (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

(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 (PubChem CID 24954020) has the molecular formula C40H65N9O17 and a molecular weight of 944.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24954020
Molecular FormulaC40H65N9O17
Molecular Weight944.01 g/mol
Exact Mass943.45
IUPAC Name(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
SMILESC/C(=C\C(=O)N(O)CCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(O)C(=O)/C=C/C(C)CO)NC(=O)C(CCCN(O)C(=O)/C=C/C(C)CO)NC1=O)CCO
InChIInChI=1S/C40H65N9O17/c1-24(13-17-50)18-35(58)49(66)16-12-29-39(62)44-27(6-4-14-47(64)33(56)10-8-25(2)20-51)37(60)43-28(7-5-15-48(65)34(57)11-9-26(3)21-52)38(61)46-31(23-54)40(63)45-30(22-53)36(59)41-19-32(55)42-29/h8-11,18,25-31,50-54,64-66H,4-7,12-17,19-23H2,1-3H3,(H,41,59)(H,42,55)(H,43,60)(H,44,62)(H,45,63)(H,46,61)/b10-8+,11-9+,24-18+
InChIKeyPAPFAOQWHKXADJ-YSKWZHCNSA-N
XLogP-5.17
TPSA397.37 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.01
LogP ≤ 5-5.17
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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)-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
(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide
CID 46844356
[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
CID 132519892
[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
CID 25090052
[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(pentadecanoylamino)pentanoate
CID 156580635
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
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
[(E)-4-[hydroxy-[3-[6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-4-oxobut-2-en-2-yl] 2-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-4-oxopentanoate
CID 157495503

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C(=O)N(O)CCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(O)C(=O)/C=C/C(C)CO)NC(=O)C(CCCN(O)C(=O)/C=C/C(C)CO)NC1=O)CCO.
What is the InChIKey of (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?
The InChIKey is PAPFAOQWHKXADJ-YSKWZHCNSA-N. The full InChI is InChI=1S/C40H65N9O17/c1-24(13-17-50)18-35(58)49(66)16-12-29-39(62)44-27(6-4-14-47(64)33(56)10-8-25(2)20-51)37(60)43-28(7-5-15-48(65)34(57)11-9-26(3)21-52)38(61)46-31(23-54)40(63)45-30(22-53)36(59)41-19-32(55)42-29/h8-11,18,25-31,50-54,64-66H,4-7,12-17,19-23H2,1-3H3,(H,41,59)(H,42,55)(H,43,60)(H,44,62)(H,45,63)(H,46,61)/b10-8+,11-9+,24-18+.
What are the key properties of (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?
(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 has a molecular weight of 944.01 g/mol, XLogP of -5.17, 22 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24954020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).