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

C22H37N7O11 — CID 3412

IUPAC2-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
SMILESCC(=O)NC(CCCN(O)C=O)C(=O)NC(CO)C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C=O)NC1=O
InChIInChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)19(34)26-18(11-30)22(37)29(40)10-4-7-17-21(36)24-16(20(35)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,36)(H,25,35)(H,26,34)
InChIKeyIQMHGRIOYXVPSE-UHFFFAOYSA-N
MW575.58 g/mol
LogP-3.80
Rot. Bonds19

About 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

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 (PubChem CID 3412) has the molecular formula C22H37N7O11 and a molecular weight of 575.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3412
Molecular FormulaC22H37N7O11
Molecular Weight575.58 g/mol
Exact Mass575.26
IUPAC Name2-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
SMILESCC(=O)NC(CCCN(O)C=O)C(=O)NC(CO)C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C=O)NC1=O
InChIInChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)19(34)26-18(11-30)22(37)29(40)10-4-7-17-21(36)24-16(20(35)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,36)(H,25,35)(H,26,34)
InChIKeyIQMHGRIOYXVPSE-UHFFFAOYSA-N
XLogP-3.80
TPSA258.25 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 5-3.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide
CID 91115815
[(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-[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
(2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 25246326
[(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
N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 162857023
N-[4-[[2-[[2-acetamido-5-[hexanoyl(hydroxy)amino]pentanoyl]amino]-5-[hexanoyl(hydroxy)amino]pentanoyl]amino]-5-amino-5-oxopentyl]-N-hydroxyhexanamide
CID 163125211
[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)-5-[acetyl(phenylmethoxy)amino]-N-[(2R)-1-[3-[(2S,5S)-5-[3-[acetyl(phenylmethoxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-phenylmethoxyamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopentanamide
CID 134846379
N-[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 135502566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(CCCN(O)C=O)C(=O)NC(CO)C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C=O)NC1=O.
What is the InChIKey of 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?
The InChIKey is IQMHGRIOYXVPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)19(34)26-18(11-30)22(37)29(40)10-4-7-17-21(36)24-16(20(35)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,36)(H,25,35)(H,26,34).
What are the key properties of 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?
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 has a molecular weight of 575.58 g/mol, XLogP of -3.80, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).