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

C16H26N4O6 — CID 141256881

IUPAC(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(O)C2CCCCC2O)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C16H26N4O6/c1-7(21)19-12-9(20-16(17)18)6-11(15(24)25)26-14(12)13(23)8-4-2-3-5-10(8)22/h6,8-10,12-14,22-23H,2-5H2,1H3,(H,19,21)(H,24,25)(H4,17,18,20)/t8?,9-,10?,12+,13?,14?/m0/s1
InChIKeyICXLNSNEWCZFBG-KHQCGNEZSA-N
MW370.41 g/mol
LogP-1.59
Rot. Bonds5

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

(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 141256881) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID141256881
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Name(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(O)C2CCCCC2O)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C16H26N4O6/c1-7(21)19-12-9(20-16(17)18)6-11(15(24)25)26-14(12)13(23)8-4-2-3-5-10(8)22/h6,8-10,12-14,22-23H,2-5H2,1H3,(H,19,21)(H,24,25)(H4,17,18,20)/t8?,9-,10?,12+,13?,14?/m0/s1
InChIKeyICXLNSNEWCZFBG-KHQCGNEZSA-N
XLogP-1.59
TPSA180.49 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 141256881) is (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1C(C(O)C2CCCCC2O)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ICXLNSNEWCZFBG-KHQCGNEZSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-7(21)19-12-9(20-16(17)18)6-11(15(24)25)26-14(12)13(23)8-4-2-3-5-10(8)22/h6,8-10,12-14,22-23H,2-5H2,1H3,(H,19,21)(H,24,25)(H4,17,18,20)/t8?,9-,10?,12+,13?,14?/m0/s1.
What are the key properties of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of -1.59, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[hydroxy-(2-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 141256881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).