[(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate

C36H53N3O11 — CID 135601176

IUPAC[(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate
SMILESC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@H]1[C@@H](OC(=O)Nc2ccccc2)[C@@H](CO)O[C@H](OC)[C@@H]1OC(=O)[C@@H](CC=C)CC(=O)NCCCC
InChIInChI=1S/C36H53N3O11/c1-6-10-19-37-28(41)21-24(15-8-3)33(43)48-31-30(50-36(45)39-26-17-13-12-14-18-26)27(23-40)47-35(46-5)32(31)49-34(44)25(16-9-4)22-29(42)38-20-11-7-2/h8-9,12-14,17-18,24-25,27,30-32,35,40H,3-4,6-7,10-11,15-16,19-23H2,1-2,5H3,(H,37,41)(H,38,42)(H,39,45)/t24-,25+,27-,30+,31+,32-,35+/m1/s1
InChIKeyICVWBUIOGZUGLT-MQPLZZEKSA-N
MW703.83 g/mol
LogP3.79
Rot. Bonds22

About [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate

[(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate (PubChem CID 135601176) has the molecular formula C36H53N3O11 and a molecular weight of 703.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate
PubChem CID135601176
Molecular FormulaC36H53N3O11
Molecular Weight703.83 g/mol
Exact Mass703.37
IUPAC Name[(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate
SMILESC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@H]1[C@@H](OC(=O)Nc2ccccc2)[C@@H](CO)O[C@H](OC)[C@@H]1OC(=O)[C@@H](CC=C)CC(=O)NCCCC
InChIInChI=1S/C36H53N3O11/c1-6-10-19-37-28(41)21-24(15-8-3)33(43)48-31-30(50-36(45)39-26-17-13-12-14-18-26)27(23-40)47-35(46-5)32(31)49-34(44)25(16-9-4)22-29(42)38-20-11-7-2/h8-9,12-14,17-18,24-25,27,30-32,35,40H,3-4,6-7,10-11,15-16,19-23H2,1-2,5H3,(H,37,41)(H,38,42)(H,39,45)/t24-,25+,27-,30+,31+,32-,35+/m1/s1
InChIKeyICVWBUIOGZUGLT-MQPLZZEKSA-N
XLogP3.79
TPSA187.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-5-[(2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-3-[(4-cyanophenyl)carbamoyloxy]-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate
CID 6613598
[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate
CID 135601162
[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-pent-4-enoyloxy-5-(phenylcarbamoyloxy)oxan-3-yl] (2S)-2-methylpent-4-enoate
CID 6613680
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
CID 23975553
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
CID 24868648
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[(2S)-2-methylpent-4-enoyl]oxy]oxan-3-yl] benzoate
CID 6613742
[(2R,3R,4S,5S,6S)-3-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
CID 6613711
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
CID 23777015
[(2S,3R,4S,5R,6R)-4,5-bis[[(2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoyl]oxy]-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
CID 6613811
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate
CID 23891056
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
CID 6613546

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate (CID 135601176) is [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate is C=CC[C@H](CC(=O)NCCCC)C(=O)O[C@H]1[C@@H](OC(=O)Nc2ccccc2)[C@@H](CO)O[C@H](OC)[C@@H]1OC(=O)[C@@H](CC=C)CC(=O)NCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate?
The InChIKey is ICVWBUIOGZUGLT-MQPLZZEKSA-N. The full InChI is InChI=1S/C36H53N3O11/c1-6-10-19-37-28(41)21-24(15-8-3)33(43)48-31-30(50-36(45)39-26-17-13-12-14-18-26)27(23-40)47-35(46-5)32(31)49-34(44)25(16-9-4)22-29(42)38-20-11-7-2/h8-9,12-14,17-18,24-25,27,30-32,35,40H,3-4,6-7,10-11,15-16,19-23H2,1-2,5H3,(H,37,41)(H,38,42)(H,39,45)/t24-,25+,27-,30+,31+,32-,35+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate?
[(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate has a molecular weight of 703.83 g/mol, XLogP of 3.79, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-[(2S)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoyl]oxy-2-(hydroxymethyl)-6-methoxy-3-(phenylcarbamoyloxy)oxan-4-yl] (2R)-2-[2-(butylamino)-2-oxoethyl]pent-4-enoate is sourced from PubChem (CID 135601176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).