[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate

C34H66N6O13 — CID 23585854

IUPAC[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate
SMILESCC(=O)N[C@H](CCCN(O)C(O)C[C@@H](C)CCO)C(=O)OCCCCC(O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(O)CC(C)CCO)NC1=O
InChIInChI=1S/C34H66N6O13/c1-23(13-18-41)21-30(45)39(51)16-7-10-27-33(48)36-26(32(47)37-27)9-6-15-38(50)29(44)12-4-5-20-53-34(49)28(35-25(3)43)11-8-17-40(52)31(46)22-24(2)14-19-42/h23-24,26-31,41-42,44-46,50-52H,4-22H2,1-3H3,(H,35,43)(H,36,48)(H,37,47)/t23?,24-,26-,27-,28+,29?,30?,31?/m0/s1
InChIKeyZLSFYTHXISQICZ-WUOAJMCOSA-N
MW766.93 g/mol
LogP-0.63
Rot. Bonds30

About [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate

[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate (PubChem CID 23585854) has the molecular formula C34H66N6O13 and a molecular weight of 766.93 g/mol. Its IUPAC name is [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate.

Molecular Properties

Compound Name[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate
PubChem CID23585854
Molecular FormulaC34H66N6O13
Molecular Weight766.93 g/mol
Exact Mass766.47
IUPAC Name[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate
SMILESCC(=O)N[C@H](CCCN(O)C(O)C[C@@H](C)CCO)C(=O)OCCCCC(O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(O)CC(C)CCO)NC1=O
InChIInChI=1S/C34H66N6O13/c1-23(13-18-41)21-30(45)39(51)16-7-10-27-33(48)36-26(32(47)37-27)9-6-15-38(50)29(44)12-4-5-20-53-34(49)28(35-25(3)43)11-8-17-40(52)31(46)22-24(2)14-19-42/h23-24,26-31,41-42,44-46,50-52H,4-22H2,1-3H3,(H,35,43)(H,36,48)(H,37,47)/t23?,24-,26-,27-,28+,29?,30?,31?/m0/s1
InChIKeyZLSFYTHXISQICZ-WUOAJMCOSA-N
XLogP-0.63
TPSA285.16 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 5-0.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate with MolForge

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Related Compounds

[(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
[5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
CID 170989032
(2R)-2-acetamido-5-[acetyl(hydroxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
CID 102171016
[(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
2-acetamido-5-[formyl(hydroxy)amino]-N-[1-[3-[5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
CID 3412
butyl 2-acetamido-6-aminohexanoate
CID 527831
[(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
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118616215
propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
CID 87894989
octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate?
The IUPAC name of [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate (CID 23585854) is [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate.
What is the SMILES notation for [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate?
The canonical SMILES for [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate is CC(=O)N[C@H](CCCN(O)C(O)C[C@@H](C)CCO)C(=O)OCCCCC(O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(O)CC(C)CCO)NC1=O.
What is the InChIKey of [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate?
The InChIKey is ZLSFYTHXISQICZ-WUOAJMCOSA-N. The full InChI is InChI=1S/C34H66N6O13/c1-23(13-18-41)21-30(45)39(51)16-7-10-27-33(48)36-26(32(47)37-27)9-6-15-38(50)29(44)12-4-5-20-53-34(49)28(35-25(3)43)11-8-17-40(52)31(46)22-24(2)14-19-42/h23-24,26-31,41-42,44-46,50-52H,4-22H2,1-3H3,(H,35,43)(H,36,48)(H,37,47)/t23?,24-,26-,27-,28+,29?,30?,31?/m0/s1.
What are the key properties of [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate?
[5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate has a molecular weight of 766.93 g/mol, XLogP of -0.63, 30 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(2S,5S)-5-[3-[(1,5-dihydroxy-3-methylpentyl)-hydroxyamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-5-hydroxypentyl] (2R)-2-acetamido-5-[[(3S)-1,5-dihydroxy-3-methylpentyl]-hydroxyamino]pentanoate is sourced from PubChem (CID 23585854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).