[(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

C37H52N4O11 — CID 6613598

IUPAC[(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
SMILESC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](CC=C)CC(=O)NCCCC)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C37H52N4O11/c1-6-10-18-39-29(43)20-25(12-8-3)34(45)50-32-31(52-37(47)41-27-16-14-24(22-38)15-17-27)28(23-42)49-36(48-5)33(32)51-35(46)26(13-9-4)21-30(44)40-19-11-7-2/h8-9,14-17,25-26,28,31-33,36,42H,3-4,6-7,10-13,18-21,23H2,1-2,5H3,(H,39,43)(H,40,44)(H,41,47)/t25-,26-,28-,31-,32+,33-,36+/m1/s1
InChIKeyPGUXLFNBHLCARR-YBXSDSICSA-N
MW728.84 g/mol
LogP3.66
Rot. Bonds22

About [(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

[(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 (PubChem CID 6613598) has the molecular formula C37H52N4O11 and a molecular weight of 728.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6613598
Molecular FormulaC37H52N4O11
Molecular Weight728.84 g/mol
Exact Mass728.36
IUPAC Name[(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
SMILESC=CC[C@H](CC(=O)NCCCC)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](CC=C)CC(=O)NCCCC)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C37H52N4O11/c1-6-10-18-39-29(43)20-25(12-8-3)34(45)50-32-31(52-37(47)41-27-16-14-24(22-38)15-17-27)28(23-42)49-36(48-5)33(32)51-35(46)26(13-9-4)21-30(44)40-19-11-7-2/h8-9,14-17,25-26,28,31-33,36,42H,3-4,6-7,10-13,18-21,23H2,1-2,5H3,(H,39,43)(H,40,44)(H,41,47)/t25-,26-,28-,31-,32+,33-,36+/m1/s1
InChIKeyPGUXLFNBHLCARR-YBXSDSICSA-N
XLogP3.66
TPSA211.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
CID 23975553
[(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)-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
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
CID 24868648
[(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
[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis[2-(butylamino)-2-oxoethyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(1,3-benzodioxol-5-yl)carbamate
CID 6613603
1-N-butyl-4-N-(4-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109145210
N-(4-cyanophenyl)pentanamide
CID 2162994
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@H](CC(=O)NCCCC)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](CC=C)CC(=O)NCCCC)[C@@H](OC)O[C@H](CO)[C@H]1OC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(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?
The InChIKey is PGUXLFNBHLCARR-YBXSDSICSA-N. The full InChI is InChI=1S/C37H52N4O11/c1-6-10-18-39-29(43)20-25(12-8-3)34(45)50-32-31(52-37(47)41-27-16-14-24(22-38)15-17-27)28(23-42)49-36(48-5)33(32)51-35(46)26(13-9-4)21-30(44)40-19-11-7-2/h8-9,14-17,25-26,28,31-33,36,42H,3-4,6-7,10-13,18-21,23H2,1-2,5H3,(H,39,43)(H,40,44)(H,41,47)/t25-,26-,28-,31-,32+,33-,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 728.84 g/mol, XLogP of 3.66, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6613598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).