(2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H25N5O6 — CID 25225852

IUPAC(2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)O[C@H]1CN1C[C@H](O)CC1CO
InChIInChI=1S/C15H25N5O6/c1-7(22)18-13-10(19-15(16)17)3-11(14(24)25)26-12(13)5-20-4-9(23)2-8(20)6-21/h3,8-10,12-13,21,23H,2,4-6H2,1H3,(H,18,22)(H,24,25)(H4,16,17,19)/t8?,9-,10?,12+,13?/m1/s1
InChIKeyHVHWNQJOPFKXQO-ACTDTKMVSA-N
MW371.39 g/mol
LogP-3.07
Rot. Bonds6

About (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 25225852) has the molecular formula C15H25N5O6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID25225852
Molecular FormulaC15H25N5O6
Molecular Weight371.39 g/mol
Exact Mass371.18
IUPAC Name(2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)O[C@H]1CN1C[C@H](O)CC1CO
InChIInChI=1S/C15H25N5O6/c1-7(22)18-13-10(19-15(16)17)3-11(14(24)25)26-12(13)5-20-4-9(23)2-8(20)6-21/h3,8-10,12-13,21,23H,2,4-6H2,1H3,(H,18,22)(H,24,25)(H4,16,17,19)/t8?,9-,10?,12+,13?/m1/s1
InChIKeyHVHWNQJOPFKXQO-ACTDTKMVSA-N
XLogP-3.07
TPSA183.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 5-3.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 25225852) is (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)O[C@H]1CN1C[C@H](O)CC1CO.
What is the InChIKey of (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is HVHWNQJOPFKXQO-ACTDTKMVSA-N. The full InChI is InChI=1S/C15H25N5O6/c1-7(22)18-13-10(19-15(16)17)3-11(14(24)25)26-12(13)5-20-4-9(23)2-8(20)6-21/h3,8-10,12-13,21,23H,2,4-6H2,1H3,(H,18,22)(H,24,25)(H4,16,17,19)/t8?,9-,10?,12+,13?/m1/s1.
What are the key properties of (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of -3.07, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetamido-4-(diaminomethylideneamino)-2-[[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 25225852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).