(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C25H34N6O10 — CID 10769527

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C25H34N6O10/c1-14(33)28-19-16(29-23(26)27)11-18(22(35)36)40-21(19)20(17(34)12-32)41-25(38)31-9-7-30(8-10-31)24(37)39-13-15-5-3-2-4-6-15/h2-6,11,16-17,19-21,32,34H,7-10,12-13H2,1H3,(H,28,33)(H,35,36)(H4,26,27,29)/t16-,17+,19+,20+,21+/m0/s1
InChIKeyGCBQMOXIUAHUIL-MIGBRYPXSA-N
MW578.58 g/mol
LogP-1.69
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10769527) has the molecular formula C25H34N6O10 and a molecular weight of 578.58 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10769527
Molecular FormulaC25H34N6O10
Molecular Weight578.58 g/mol
Exact Mass578.23
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C25H34N6O10/c1-14(33)28-19-16(29-23(26)27)11-18(22(35)36)40-21(19)20(17(34)12-32)41-25(38)31-9-7-30(8-10-31)24(37)39-13-15-5-3-2-4-6-15/h2-6,11,16-17,19-21,32,34H,7-10,12-13H2,1H3,(H,28,33)(H,35,36)(H4,26,27,29)/t16-,17+,19+,20+,21+/m0/s1
InChIKeyGCBQMOXIUAHUIL-MIGBRYPXSA-N
XLogP-1.69
TPSA239.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-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

Related Compounds

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 502272
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 76974263
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[12-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylcarbamoylamino]dodecylcarbamoylamino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5273278
(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6481551
(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723922
(2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723923
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 118289699
(2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 159815606
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 66551192
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-3-(methylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 170002776

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10769527) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is GCBQMOXIUAHUIL-MIGBRYPXSA-N. The full InChI is InChI=1S/C25H34N6O10/c1-14(33)28-19-16(29-23(26)27)11-18(22(35)36)40-21(19)20(17(34)12-32)41-25(38)31-9-7-30(8-10-31)24(37)39-13-15-5-3-2-4-6-15/h2-6,11,16-17,19-21,32,34H,7-10,12-13H2,1H3,(H,28,33)(H,35,36)(H4,26,27,29)/t16-,17+,19+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 578.58 g/mol, XLogP of -1.69, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10769527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).