N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide

C30H38N6O10S — CID 162624734

IUPACN-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide
SMILESO=C(COc1ccccc1)N[C@@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)C(=O)NCCO
InChIInChI=1S/C30H38N6O10S/c37-13-11-32-29(44)22(33-24(39)17-45-20-4-2-1-3-5-20)14-19-15-36(35-34-19)12-10-31-28(43)18-6-8-21(9-7-18)47-30-27(42)26(41)25(40)23(16-38)46-30/h1-9,15,22-23,25-27,30,37-38,40-42H,10-14,16-17H2,(H,31,43)(H,32,44)(H,33,39)/t22-,23+,25-,26-,27+,30-/m0/s1
InChIKeyZWUTXWGBJCMJNB-VGSBVMQVSA-N
MW674.73 g/mol
LogP-2.19
Rot. Bonds16

About N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide

N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide (PubChem CID 162624734) has the molecular formula C30H38N6O10S and a molecular weight of 674.73 g/mol. Its IUPAC name is N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide
PubChem CID162624734
Molecular FormulaC30H38N6O10S
Molecular Weight674.73 g/mol
Exact Mass674.24
IUPAC NameN-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide
SMILESO=C(COc1ccccc1)N[C@@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)C(=O)NCCO
InChIInChI=1S/C30H38N6O10S/c37-13-11-32-29(44)22(33-24(39)17-45-20-4-2-1-3-5-20)14-19-15-36(35-34-19)12-10-31-28(43)18-6-8-21(9-7-18)47-30-27(42)26(41)25(40)23(16-38)46-30/h1-9,15,22-23,25-27,30,37-38,40-42H,10-14,16-17H2,(H,31,43)(H,32,44)(H,33,39)/t22-,23+,25-,26-,27+,30-/m0/s1
InChIKeyZWUTXWGBJCMJNB-VGSBVMQVSA-N
XLogP-2.19
TPSA237.62 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 5-2.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide with MolForge

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Related Compounds

(2S,4S)-N-[(5S)-6-[2-[2-[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxo-5-[[(2S,4S)-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carbonyl]amino]hexyl]-4-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-[1-[2-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzoyl]amino]ethyl]triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide
CID 171345145
(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131894848
1'-{4-[(2-hydroxyethyl)thio]benzoyl}-12H-spiro[2-oxa-6,7,8,13-tetraazatricyclo[14.2.2.1~6,9~]henicosa-1(18),7,9(21),16,19-pentaene-11,4'-piperidin]-12-one
CID 131905283
(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
CID 131917374

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide?
The IUPAC name of N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide (CID 162624734) is N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide.
What is the SMILES notation for N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide?
The canonical SMILES for N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide is O=C(COc1ccccc1)N[C@@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)C(=O)NCCO.
What is the InChIKey of N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide?
The InChIKey is ZWUTXWGBJCMJNB-VGSBVMQVSA-N. The full InChI is InChI=1S/C30H38N6O10S/c37-13-11-32-29(44)22(33-24(39)17-45-20-4-2-1-3-5-20)14-19-15-36(35-34-19)12-10-31-28(43)18-6-8-21(9-7-18)47-30-27(42)26(41)25(40)23(16-38)46-30/h1-9,15,22-23,25-27,30,37-38,40-42H,10-14,16-17H2,(H,31,43)(H,32,44)(H,33,39)/t22-,23+,25-,26-,27+,30-/m0/s1.
What are the key properties of N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide?
N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide has a molecular weight of 674.73 g/mol, XLogP of -2.19, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzamide is sourced from PubChem (CID 162624734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).