(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C30H46N4O15 — CID 10190309

IUPAC(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1N=C(NC(=O)OC(C)OC(=O)C(C)(C)C)NC(=O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C30H46N4O15/c1-13(35)31-19-16(12-18(23(38)39)49-21(19)22-20(37)17(36)10-11-44-22)32-26(33-27(42)47-14(2)45-24(40)29(4,5)6)34-28(43)48-15(3)46-25(41)30(7,8)9/h12,14-17,19-22,36-37H,10-11H2,1-9H3,(H,31,35)(H,38,39)(H2,32,33,34,42,43)/t14?,15?,16-,17+,19+,20+,21+,22+/m0/s1
InChIKeyIPCIEMYMZGZVJP-ZCRFGCTCSA-N
MW702.71 g/mol
LogP0.42
Rot. Bonds8

About (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10190309) has the molecular formula C30H46N4O15 and a molecular weight of 702.71 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10190309
Molecular FormulaC30H46N4O15
Molecular Weight702.71 g/mol
Exact Mass702.30
IUPAC Name(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1N=C(NC(=O)OC(C)OC(=O)C(C)(C)C)NC(=O)OC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C30H46N4O15/c1-13(35)31-19-16(12-18(23(38)39)49-21(19)22-20(37)17(36)10-11-44-22)32-26(33-27(42)47-14(2)45-24(40)29(4,5)6)34-28(43)48-15(3)46-25(41)30(7,8)9/h12,14-17,19-22,36-37H,10-11H2,1-9H3,(H,31,35)(H,38,39)(H2,32,33,34,42,43)/t14?,15?,16-,17+,19+,20+,21+,22+/m0/s1
InChIKeyIPCIEMYMZGZVJP-ZCRFGCTCSA-N
XLogP0.42
TPSA266.94 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.71
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10190309) is (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1N=C(NC(=O)OC(C)OC(=O)C(C)(C)C)NC(=O)OC(C)OC(=O)C(C)(C)C.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is IPCIEMYMZGZVJP-ZCRFGCTCSA-N. The full InChI is InChI=1S/C30H46N4O15/c1-13(35)31-19-16(12-18(23(38)39)49-21(19)22-20(37)17(36)10-11-44-22)32-26(33-27(42)47-14(2)45-24(40)29(4,5)6)34-28(43)48-15(3)46-25(41)30(7,8)9/h12,14-17,19-22,36-37H,10-11H2,1-9H3,(H,31,35)(H,38,39)(H2,32,33,34,42,43)/t14?,15?,16-,17+,19+,20+,21+,22+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 702.71 g/mol, XLogP of 0.42, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]methylideneamino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10190309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).