(2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride

C13H25Cl2N5O5 — CID 90664312

IUPAC(2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O
InChIInChI=1S/C13H23N5O5.2ClH/c14-6-2-1-3-8(15)12(21)16-9-4-5-11(20)18(13(9)22)7-10(19)17-23;;/h8-9,23H,1-7,14-15H2,(H,16,21)(H,17,19);2*1H/t8-,9-;;/m0../s1
InChIKeyJDSVPMLEXNTWGP-CDEWPDHBSA-N
MW402.28 g/mol
LogP-1.57
Rot. Bonds8

About (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride

(2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride (PubChem CID 90664312) has the molecular formula C13H25Cl2N5O5 and a molecular weight of 402.28 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride
PubChem CID90664312
Molecular FormulaC13H25Cl2N5O5
Molecular Weight402.28 g/mol
Exact Mass401.12
IUPAC Name(2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O
InChIInChI=1S/C13H23N5O5.2ClH/c14-6-2-1-3-8(15)12(21)16-9-4-5-11(20)18(13(9)22)7-10(19)17-23;;/h8-9,23H,1-7,14-15H2,(H,16,21)(H,17,19);2*1H/t8-,9-;;/m0../s1
InChIKeyJDSVPMLEXNTWGP-CDEWPDHBSA-N
XLogP-1.57
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride?
The IUPAC name of (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride (CID 90664312) is (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride?
The canonical SMILES for (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride is Cl.Cl.NCCCC[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O.
What is the InChIKey of (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride?
The InChIKey is JDSVPMLEXNTWGP-CDEWPDHBSA-N. The full InChI is InChI=1S/C13H23N5O5.2ClH/c14-6-2-1-3-8(15)12(21)16-9-4-5-11(20)18(13(9)22)7-10(19)17-23;;/h8-9,23H,1-7,14-15H2,(H,16,21)(H,17,19);2*1H/t8-,9-;;/m0../s1.
What are the key properties of (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride?
(2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride has a molecular weight of 402.28 g/mol, XLogP of -1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(3S)-1-[2-(hydroxyamino)-2-oxoethyl]-2,6-dioxopiperidin-3-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 90664312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).