(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

C41H64N9O17-3 — CID 139031707

IUPAC(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
SMILESC/C(=C/C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)/C=C(/C)CCO)NC(=O)[C@H](CCCN([O-])C(=O)/C=C(/C)CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O)CCO
InChIInChI=1S/C41H64N9O17/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52/h19-21,28-32,51-55H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63)/q-3/b25-19-,26-20-,27-21-/t28-,29-,30-,31-,32-/m0/s1
InChIKeyFYPWIXIFPVYLKO-OZXAHYOMSA-N
MW955.01 g/mol
LogP-4.17
Rot. Bonds23

About (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

(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 (PubChem CID 139031707) has the molecular formula C41H64N9O17-3 and a molecular weight of 955.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139031707
Molecular FormulaC41H64N9O17-3
Molecular Weight955.01 g/mol
Exact Mass954.44
IUPAC Name(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
SMILESC/C(=C/C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)/C=C(/C)CCO)NC(=O)[C@H](CCCN([O-])C(=O)/C=C(/C)CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O)CCO
InChIInChI=1S/C41H64N9O17/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52/h19-21,28-32,51-55H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63)/q-3/b25-19-,26-20-,27-21-/t28-,29-,30-,31-,32-/m0/s1
InChIKeyFYPWIXIFPVYLKO-OZXAHYOMSA-N
XLogP-4.17
TPSA405.86 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.01
LogP ≤ 5-4.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate
CID 6912392
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
CID 23304978
CID 23304978
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
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
(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
CID 38354665
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C/C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)/C=C(/C)CCO)NC(=O)[C@H](CCCN([O-])C(=O)/C=C(/C)CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O)CCO.
What is the InChIKey of (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?
The InChIKey is FYPWIXIFPVYLKO-OZXAHYOMSA-N. The full InChI is InChI=1S/C41H64N9O17/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52/h19-21,28-32,51-55H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63)/q-3/b25-19-,26-20-,27-21-/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 955.01 g/mol, XLogP of -4.17, 23 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139031707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).