(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide

C28H35N5O12 — CID 53318978

IUPAC(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide
SMILESO=C(C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H35N5O12/c34-11-18-23(39)24(40)21(37)16(44-18)8-20(36)31-15(7-12-9-29-14-4-2-1-3-13(12)14)26(42)30-10-17-22(38)25(41)27(45-17)33-6-5-19(35)32-28(33)43/h1-6,9,15-18,21-25,27,29,34,37-41H,7-8,10-11H2,(H,30,42)(H,31,36)(H,32,35,43)/t15-,16+,17+,18+,21-,22+,23-,24+,25+,27+/m0/s1
InChIKeyUKEQCAJAQSXAGO-VXGNVLKZSA-N
MW633.61 g/mol
LogP-4.29
Rot. Bonds10

About (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide

(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide (PubChem CID 53318978) has the molecular formula C28H35N5O12 and a molecular weight of 633.61 g/mol. Its IUPAC name is (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide
PubChem CID53318978
Molecular FormulaC28H35N5O12
Molecular Weight633.61 g/mol
Exact Mass633.23
IUPAC Name(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide
SMILESO=C(C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H35N5O12/c34-11-18-23(39)24(40)21(37)16(44-18)8-20(36)31-15(7-12-9-29-14-4-2-1-3-13(12)14)26(42)30-10-17-22(38)25(41)27(45-17)33-6-5-19(35)32-28(33)43/h1-6,9,15-18,21-25,27,29,34,37-41H,7-8,10-11H2,(H,30,42)(H,31,36)(H,32,35,43)/t15-,16+,17+,18+,21-,22+,23-,24+,25+,27+/m0/s1
InChIKeyUKEQCAJAQSXAGO-VXGNVLKZSA-N
XLogP-4.29
TPSA268.69 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.61
LogP ≤ 5-4.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(4S)-5-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-5-oxo-4-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentyl]carbamate
CID 53325178
(2S,3S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[2-[[(2S,3S)-4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethyl]-2,3-dihydroxybutanediamide
CID 171348003
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 157236336
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 146000213
2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate
CID 171355225
(2S)-2-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41S,42S,43S,44S,45R,46R,47S,48S,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylamino]ethylamino]-3-(1H-indol-3-yl)propanoic acid
CID 25091582
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide (CID 53318978) is (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide is O=C(C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide?
The InChIKey is UKEQCAJAQSXAGO-VXGNVLKZSA-N. The full InChI is InChI=1S/C28H35N5O12/c34-11-18-23(39)24(40)21(37)16(44-18)8-20(36)31-15(7-12-9-29-14-4-2-1-3-13(12)14)26(42)30-10-17-22(38)25(41)27(45-17)33-6-5-19(35)32-28(33)43/h1-6,9,15-18,21-25,27,29,34,37-41H,7-8,10-11H2,(H,30,42)(H,31,36)(H,32,35,43)/t15-,16+,17+,18+,21-,22+,23-,24+,25+,27+/m0/s1.
What are the key properties of (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide?
(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide has a molecular weight of 633.61 g/mol, XLogP of -4.29, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide is sourced from PubChem (CID 53318978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).