[(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

C37H53N3O13 — CID 135601162

IUPAC[(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
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)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C37H53N3O13/c1-6-10-16-38-29(42)18-23(12-8-3)34(44)51-32-31(53-37(46)40-25-14-15-26-27(20-25)49-22-48-26)28(21-41)50-36(47-5)33(32)52-35(45)24(13-9-4)19-30(43)39-17-11-7-2/h8-9,14-15,20,23-24,28,31-33,36,41H,3-4,6-7,10-13,16-19,21-22H2,1-2,5H3,(H,38,42)(H,39,43)(H,40,46)/t23-,24+,28-,31-,32+,33+,36+/m1/s1
InChIKeyLJWNJDHATQFRRV-NGPFIVENSA-N
MW747.84 g/mol
LogP3.52
Rot. Bonds22

About [(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

[(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 (PubChem CID 135601162) has the molecular formula C37H53N3O13 and a molecular weight of 747.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135601162
Molecular FormulaC37H53N3O13
Molecular Weight747.84 g/mol
Exact Mass747.36
IUPAC Name[(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
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)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C37H53N3O13/c1-6-10-16-38-29(42)18-23(12-8-3)34(44)51-32-31(53-37(46)40-25-14-15-26-27(20-25)49-22-48-26)28(21-41)50-36(47-5)33(32)52-35(45)24(13-9-4)19-30(43)39-17-11-7-2/h8-9,14-15,20,23-24,28,31-33,36,41H,3-4,6-7,10-13,16-19,21-22H2,1-2,5H3,(H,38,42)(H,39,43)(H,40,46)/t23-,24+,28-,31-,32+,33+,36+/m1/s1
InChIKeyLJWNJDHATQFRRV-NGPFIVENSA-N
XLogP3.52
TPSA206.28 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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,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 with MolForge

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Related Compounds

[(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
[(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
[(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
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
CID 23777015
[(1S,4R,9R,12R,13S,15R,16S)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-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 6613645
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
CID 24868648

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(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?
The InChIKey is LJWNJDHATQFRRV-NGPFIVENSA-N. The full InChI is InChI=1S/C37H53N3O13/c1-6-10-16-38-29(42)18-23(12-8-3)34(44)51-32-31(53-37(46)40-25-14-15-26-27(20-25)49-22-48-26)28(21-41)50-36(47-5)33(32)52-35(45)24(13-9-4)19-30(43)39-17-11-7-2/h8-9,14-15,20,23-24,28,31-33,36,41H,3-4,6-7,10-13,16-19,21-22H2,1-2,5H3,(H,38,42)(H,39,43)(H,40,46)/t23-,24+,28-,31-,32+,33+,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 747.84 g/mol, XLogP of 3.52, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135601162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).