(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide

C14H25N5O7 — CID 91115815

IUPAC(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide
SMILESO=CN(O)CCC[C@H]1NC(=O)[C@H](CCCNC(=O)[C@H](CO)NO)NC1=O
InChIInChI=1S/C14H25N5O7/c20-7-11(18-25)12(22)15-5-1-3-9-13(23)17-10(14(24)16-9)4-2-6-19(26)8-21/h8-11,18,20,25-26H,1-7H2,(H,15,22)(H,16,24)(H,17,23)/t9-,10+,11-/m0/s1
InChIKeyOBSVOSFWPNFDPV-AXFHLTTASA-N
MW375.38 g/mol
LogP-3.17
Rot. Bonds12

About (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide

(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide (PubChem CID 91115815) has the molecular formula C14H25N5O7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide
PubChem CID91115815
Molecular FormulaC14H25N5O7
Molecular Weight375.38 g/mol
Exact Mass375.18
IUPAC Name(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide
SMILESO=CN(O)CCC[C@H]1NC(=O)[C@H](CCCNC(=O)[C@H](CO)NO)NC1=O
InChIInChI=1S/C14H25N5O7/c20-7-11(18-25)12(22)15-5-1-3-9-13(23)17-10(14(24)16-9)4-2-6-19(26)8-21/h8-11,18,20,25-26H,1-7H2,(H,15,22)(H,16,24)(H,17,23)/t9-,10+,11-/m0/s1
InChIKeyOBSVOSFWPNFDPV-AXFHLTTASA-N
XLogP-3.17
TPSA180.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 5-3.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

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
N-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propyl]acetamide
CID 99868106
(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
(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
N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
CID 121016149
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722
N-[4-[(2S,16R)-16-[[formyl(hydroxy)amino]methyl]-3,17-dioxo-1,4-diazacycloheptadec-2-yl]butyl]acetamide
CID 11316984
(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
[5-[3-[(2S,5S)-5-[3-[(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] acetate
CID 139589450
2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
CID 177167010
N-[3-[(2R,5R)-5-[1-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]propyl]acetamide
CID 54514745
disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
CID 67252333

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide?
The IUPAC name of (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide (CID 91115815) is (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide.
What is the SMILES notation for (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide?
The canonical SMILES for (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide is O=CN(O)CCC[C@H]1NC(=O)[C@H](CCCNC(=O)[C@H](CO)NO)NC1=O.
What is the InChIKey of (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide?
The InChIKey is OBSVOSFWPNFDPV-AXFHLTTASA-N. The full InChI is InChI=1S/C14H25N5O7/c20-7-11(18-25)12(22)15-5-1-3-9-13(23)17-10(14(24)16-9)4-2-6-19(26)8-21/h8-11,18,20,25-26H,1-7H2,(H,15,22)(H,16,24)(H,17,23)/t9-,10+,11-/m0/s1.
What are the key properties of (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide?
(2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide has a molecular weight of 375.38 g/mol, XLogP of -3.17, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2S,5R)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-hydroxy-2-(hydroxyamino)propanamide is sourced from PubChem (CID 91115815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).