propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate

C43H58N6O25 — CID 12067273

IUPACpropan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C(=O)NC[C@H]2O[C@@H](C(=O)NC[C@H]3O[C@@H](C(=O)NC[C@H]4O[C@@H](C(=O)OC(C)C)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C43H58N6O25/c1-15(2)62-43(61)39-35(70-23(10)57)30(65-18(5)52)26(74-39)13-47-41(59)37-33(68-21(8)55)28(63-16(3)50)24(72-37)11-45-40(58)36-32(67-20(7)54)29(64-17(4)51)25(71-36)12-46-42(60)38-34(69-22(9)56)31(66-19(6)53)27(73-38)14-48-49-44/h15,24-39H,11-14H2,1-10H3,(H,45,58)(H,46,60)(H,47,59)/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-/m1/s1
InChIKeyHLVZTGJVXLSALB-FSCRPZADSA-N
MW1058.95 g/mol
LogP-2.88
Rot. Bonds21

About propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate

propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate (PubChem CID 12067273) has the molecular formula C43H58N6O25 and a molecular weight of 1058.95 g/mol. Its IUPAC name is propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate
PubChem CID12067273
Molecular FormulaC43H58N6O25
Molecular Weight1058.95 g/mol
Exact Mass1058.35
IUPAC Namepropan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C(=O)NC[C@H]2O[C@@H](C(=O)NC[C@H]3O[C@@H](C(=O)NC[C@H]4O[C@@H](C(=O)OC(C)C)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C43H58N6O25/c1-15(2)62-43(61)39-35(70-23(10)57)30(65-18(5)52)26(74-39)13-47-41(59)37-33(68-21(8)55)28(63-16(3)50)24(72-37)11-45-40(58)36-32(67-20(7)54)29(64-17(4)51)25(71-36)12-46-42(60)38-34(69-22(9)56)31(66-19(6)53)27(73-38)14-48-49-44/h15,24-39H,11-14H2,1-10H3,(H,45,58)(H,46,60)(H,47,59)/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-/m1/s1
InChIKeyHLVZTGJVXLSALB-FSCRPZADSA-N
XLogP-2.88
TPSA409.68 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.95
LogP ≤ 5-2.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate 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

propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102379952
propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate
CID 15459893
propan-2-yl (4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102355211
propan-2-yl (4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101340259
propan-2-yl (2R,4R,5S)-5-[[[(2R,4R,5S)-5-(azidomethyl)-4-hydroxyoxolane-2-carbonyl]amino]methyl]-4-hydroxyoxolane-2-carboxylate
CID 139066032
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 102356536

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate?
The IUPAC name of propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate (CID 12067273) is propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C(=O)NC[C@H]2O[C@@H](C(=O)NC[C@H]3O[C@@H](C(=O)NC[C@H]4O[C@@H](C(=O)OC(C)C)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H]1CN=[N+]=[N-].
What is the InChIKey of propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate?
The InChIKey is HLVZTGJVXLSALB-FSCRPZADSA-N. The full InChI is InChI=1S/C43H58N6O25/c1-15(2)62-43(61)39-35(70-23(10)57)30(65-18(5)52)26(74-39)13-47-41(59)37-33(68-21(8)55)28(63-16(3)50)24(72-37)11-45-40(58)36-32(67-20(7)54)29(64-17(4)51)25(71-36)12-46-42(60)38-34(69-22(9)56)31(66-19(6)53)27(73-38)14-48-49-44/h15,24-39H,11-14H2,1-10H3,(H,45,58)(H,46,60)(H,47,59)/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-/m1/s1.
What are the key properties of propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate?
propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate has a molecular weight of 1058.95 g/mol, XLogP of -2.88, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[[[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carbonyl]amino]methyl]oxolane-2-carboxylate is sourced from PubChem (CID 12067273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).