[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate

C21H31N3O13S — CID 57253619

IUPAC[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)N[C@H](C(=O)NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)OC(C)=O)C(C)(C)SN=O
InChIInChI=1S/C21H31N3O13S/c1-9(26)22-18(21(6,7)38-24-33)20(32)23-19(31)17(37-13(5)30)16(36-12(4)29)15(35-11(3)28)14(8-25)34-10(2)27/h14-18,25H,8H2,1-7H3,(H,22,26)(H,23,31,32)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyQBSFZZJFQGYGET-UYTYNIKBSA-N
MW565.55 g/mol
LogP-0.95
Rot. Bonds14

About [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate

[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate (PubChem CID 57253619) has the molecular formula C21H31N3O13S and a molecular weight of 565.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate
PubChem CID57253619
Molecular FormulaC21H31N3O13S
Molecular Weight565.55 g/mol
Exact Mass565.16
IUPAC Name[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)N[C@H](C(=O)NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)OC(C)=O)C(C)(C)SN=O
InChIInChI=1S/C21H31N3O13S/c1-9(26)22-18(21(6,7)38-24-33)20(32)23-19(31)17(37-13(5)30)16(36-12(4)29)15(35-11(3)28)14(8-25)34-10(2)27/h14-18,25H,8H2,1-7H3,(H,22,26)(H,23,31,32)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyQBSFZZJFQGYGET-UYTYNIKBSA-N
XLogP-0.95
TPSA230.13 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate (CID 57253619) is [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate is CC(=O)N[C@H](C(=O)NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)OC(C)=O)C(C)(C)SN=O.
What is the InChIKey of [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate?
The InChIKey is QBSFZZJFQGYGET-UYTYNIKBSA-N. The full InChI is InChI=1S/C21H31N3O13S/c1-9(26)22-18(21(6,7)38-24-33)20(32)23-19(31)17(37-13(5)30)16(36-12(4)29)15(35-11(3)28)14(8-25)34-10(2)27/h14-18,25H,8H2,1-7H3,(H,22,26)(H,23,31,32)/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate?
[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate has a molecular weight of 565.55 g/mol, XLogP of -0.95, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 57253619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).