[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

C26H35N7O10S — CID 24861969

IUPAC[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
SMILESC=CCOC(=O)N[C@@H]1[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](CN=[N+]=[N-])O[C@@H]1SCCCC(N)=O
InChIInChI=1S/C26H35N7O10S/c1-2-10-40-26(39)32-21-23(22(37)17(12-31-33-28)42-24(21)44-11-6-9-18(27)34)43-20(36)14-29-19(35)13-30-25(38)41-15-16-7-4-3-5-8-16/h2-5,7-8,17,21-24,37H,1,6,9-15H2,(H2,27,34)(H,29,35)(H,30,38)(H,32,39)/t17-,21-,22+,23-,24-/m1/s1
InChIKeyRGIJKFKZCGPRCD-ASDZUOGYSA-N
MW637.67 g/mol
LogP0.62
Rot. Bonds17

About [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate (PubChem CID 24861969) has the molecular formula C26H35N7O10S and a molecular weight of 637.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
PubChem CID24861969
Molecular FormulaC26H35N7O10S
Molecular Weight637.67 g/mol
Exact Mass637.22
IUPAC Name[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
SMILESC=CCOC(=O)N[C@@H]1[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](CN=[N+]=[N-])O[C@@H]1SCCCC(N)=O
InChIInChI=1S/C26H35N7O10S/c1-2-10-40-26(39)32-21-23(22(37)17(12-31-33-28)42-24(21)44-11-6-9-18(27)34)43-20(36)14-29-19(35)13-30-25(38)41-15-16-7-4-3-5-8-16/h2-5,7-8,17,21-24,37H,1,6,9-15H2,(H2,27,34)(H,29,35)(H,30,38)(H,32,39)/t17-,21-,22+,23-,24-/m1/s1
InChIKeyRGIJKFKZCGPRCD-ASDZUOGYSA-N
XLogP0.62
TPSA253.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate with MolForge

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Related Compounds

prop-2-enyl N-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2-[4-(methylamino)-4-oxobutyl]sulfanyloxan-3-yl]carbamate
CID 101343563
(4S)-5-[[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyoxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 24862708
(4S)-5-[[(2R,5S)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyoxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 134974097
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
CID 11407582
benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
CID 25158690
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]carbamate
CID 56950549
methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate
CID 22298273
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate
CID 44605486
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate (CID 24861969) is [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate is C=CCOC(=O)N[C@@H]1[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](CN=[N+]=[N-])O[C@@H]1SCCCC(N)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The InChIKey is RGIJKFKZCGPRCD-ASDZUOGYSA-N. The full InChI is InChI=1S/C26H35N7O10S/c1-2-10-40-26(39)32-21-23(22(37)17(12-31-33-28)42-24(21)44-11-6-9-18(27)34)43-20(36)14-29-19(35)13-30-25(38)41-15-16-7-4-3-5-8-16/h2-5,7-8,17,21-24,37H,1,6,9-15H2,(H2,27,34)(H,29,35)(H,30,38)(H,32,39)/t17-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate has a molecular weight of 637.67 g/mol, XLogP of 0.62, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-5-hydroxy-3-(prop-2-enoxycarbonylamino)oxan-4-yl] 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate is sourced from PubChem (CID 24861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).