(3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid

C20H34N6O8S — CID 169244015

IUPAC(3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
SMILESCNC1CSC(C(=O)O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)C(CO)NC1=O
InChIInChI=1S/C20H34N6O8S/c1-8(2)14-15(20(33)34)35-7-12(22-4)19(32)25-11(6-27)18(31)23-9(3)16(29)24-10(5-13(21)28)17(30)26-14/h8-12,14-15,22,27H,5-7H2,1-4H3,(H2,21,28)(H,23,31)(H,24,29)(H,25,32)(H,26,30)(H,33,34)/t9-,10-,11?,12?,14+,15?/m0/s1
InChIKeyLTWAJTIYJQFOTE-LWMXSWHZSA-N
MW518.59 g/mol
LogP-3.74
Rot. Bonds6

About (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid

(3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid (PubChem CID 169244015) has the molecular formula C20H34N6O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
PubChem CID169244015
Molecular FormulaC20H34N6O8S
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name(3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
SMILESCNC1CSC(C(=O)O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)C(CO)NC1=O
InChIInChI=1S/C20H34N6O8S/c1-8(2)14-15(20(33)34)35-7-12(22-4)19(32)25-11(6-27)18(31)23-9(3)16(29)24-10(5-13(21)28)17(30)26-14/h8-12,14-15,22,27H,5-7H2,1-4H3,(H2,21,28)(H,23,31)(H,24,29)(H,25,32)(H,26,30)(H,33,34)/t9-,10-,11?,12?,14+,15?/m0/s1
InChIKeyLTWAJTIYJQFOTE-LWMXSWHZSA-N
XLogP-3.74
TPSA229.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 5-3.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid with MolForge

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Related Compounds

(3S)-6-(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 169243959
trans-(6S,9S)-6-(2-amino-2-oxoethyl)-3,12-bis(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 169243961
trans-(9S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 169243930
trans-(6S,9S)-6-(2-amino-2-oxoethyl)-3,12-bis(hydroxymethyl)-9-methyl-5,8,11,14-tetraoxo-15-(propan-2-ylamino)-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 176992694
(3R,6S,9S,15R)-15-amino-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-5,8,11,14-tetraoxo-3-(sulfanylmethyl)-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 176992662
(3R)-15-amino-6-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-12-(hydroxymethyl)-9-methyl-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 176992695
trans-(6S,9S)-15-amino-6-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-12-(hydroxymethyl)-9-methyl-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 169243984
(2S,5S,8S,14R)-14-amino-5-(2-amino-2-oxoethyl)-11-(hydroxymethyl)-8-methyl-4,7,10,13-tetraoxo-2-(sulfanylmethyl)-1-thia-3,6,9,12-tetrazacyclopentadecane-2-carboxylic acid
CID 176992657
(3R,6S)-3-(hydroxymethyl)-6-methylpiperazine-2,5-dione
CID 93496580
2-[(6S,9R,12S,15R,18R,21R,24R)-12-(2-amino-2-oxoethyl)-6-carbamoyl-21-(hydroxymethyl)-15-methyl-24-(2-methylpropanoylamino)-8,11,14,17,20,23-hexaoxo-18-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-9-yl]acetic acid
CID 170261859
2-[(2S,5S,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid?
The IUPAC name of (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid (CID 169244015) is (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid.
What is the SMILES notation for (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid?
The canonical SMILES for (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid is CNC1CSC(C(=O)O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)C(CO)NC1=O.
What is the InChIKey of (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid?
The InChIKey is LTWAJTIYJQFOTE-LWMXSWHZSA-N. The full InChI is InChI=1S/C20H34N6O8S/c1-8(2)14-15(20(33)34)35-7-12(22-4)19(32)25-11(6-27)18(31)23-9(3)16(29)24-10(5-13(21)28)17(30)26-14/h8-12,14-15,22,27H,5-7H2,1-4H3,(H2,21,28)(H,23,31)(H,24,29)(H,25,32)(H,26,30)(H,33,34)/t9-,10-,11?,12?,14+,15?/m0/s1.
What are the key properties of (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid?
(3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid has a molecular weight of 518.59 g/mol, XLogP of -3.74, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid is sourced from PubChem (CID 169244015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).