(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

C36H50N6O9SSi — CID 134974097

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)OC1C(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](SCCCC(N)=O)OC(CN=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C36H50N6O9SSi/c1-36(2,3)53(4,5)51-32-30(34(52-18-10-15-28(37)43)50-27(31(32)46)19-39-42-38)41-33(47)26(16-17-29(44)45)40-35(48)49-20-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6-9,11-14,25-27,30-32,34,46H,10,15-20H2,1-5H3,(H2,37,43)(H,40,48)(H,41,47)(H,44,45)/t26-,27?,30?,31-,32?,34+/m0/s1
InChIKeyNUADLNAAQIZZML-LIRQZZDMSA-N
MW770.98 g/mol
LogP5.03
Rot. Bonds17

About (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

(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 (PubChem CID 134974097) has the molecular formula C36H50N6O9SSi and a molecular weight of 770.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134974097
Molecular FormulaC36H50N6O9SSi
Molecular Weight770.98 g/mol
Exact Mass770.31
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)OC1C(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](SCCCC(N)=O)OC(CN=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C36H50N6O9SSi/c1-36(2,3)53(4,5)51-32-30(34(52-18-10-15-28(37)43)50-27(31(32)46)19-39-42-38)41-33(47)26(16-17-29(44)45)40-35(48)49-20-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6-9,11-14,25-27,30-32,34,46H,10,15-20H2,1-5H3,(H2,37,43)(H,40,48)(H,41,47)(H,44,45)/t26-,27?,30?,31-,32?,34+/m0/s1
InChIKeyNUADLNAAQIZZML-LIRQZZDMSA-N
XLogP5.03
TPSA235.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 67332837
4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 132513988
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate
CID 11102647
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11828671
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate
CID 102416471
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
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)OC1C(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](SCCCC(N)=O)OC(CN=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is NUADLNAAQIZZML-LIRQZZDMSA-N. The full InChI is InChI=1S/C36H50N6O9SSi/c1-36(2,3)53(4,5)51-32-30(34(52-18-10-15-28(37)43)50-27(31(32)46)19-39-42-38)41-33(47)26(16-17-29(44)45)40-35(48)49-20-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6-9,11-14,25-27,30-32,34,46H,10,15-20H2,1-5H3,(H2,37,43)(H,40,48)(H,41,47)(H,44,45)/t26-,27?,30?,31-,32?,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 770.98 g/mol, XLogP of 5.03, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134974097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).