N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide

C12H20N4O7 — CID 135566348

IUPACN-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(=O)NC(=O)N/C1=N\C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1
InChIKeyNPNFNBTUUJYCDD-FAYXRDSDSA-N
MW332.31 g/mol
LogP-3.81
Rot. Bonds7

About N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide

N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide (PubChem CID 135566348) has the molecular formula C12H20N4O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide.

Molecular Properties

Compound NameN-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide
PubChem CID135566348
Molecular FormulaC12H20N4O7
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC NameN-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(=O)NC(=O)N/C1=N\C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1
InChIKeyNPNFNBTUUJYCDD-FAYXRDSDSA-N
XLogP-3.81
TPSA180.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 5-3.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide?
The IUPAC name of N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide (CID 135566348) is N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide.
What is the SMILES notation for N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide?
The canonical SMILES for N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide is CCC(=O)N[C@@H]1C(=O)NC(=O)N/C1=N\C[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide?
The InChIKey is NPNFNBTUUJYCDD-FAYXRDSDSA-N. The full InChI is InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1.
What are the key properties of N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide?
N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide has a molecular weight of 332.31 g/mol, XLogP of -3.81, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide is sourced from PubChem (CID 135566348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).