(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

C17H28N6O8S2 — CID 176992662

IUPAC(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
SMILESC[C@@H]1NC(=O)C(CO)NC(=O)[C@@H](N)CSC(C(=O)O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C17H28N6O8S2/c1-6-13(26)21-8(2-11(19)25)15(28)23-10(4-32)12(17(30)31)33-5-7(18)14(27)22-9(3-24)16(29)20-6/h6-10,12,24,32H,2-5,18H2,1H3,(H2,19,25)(H,20,29)(H,21,26)(H,22,27)(H,23,28)(H,30,31)/t6-,7-,8-,9?,10+,12?/m0/s1
InChIKeyILKDQHDKARXRCR-UGTXMUOMSA-N
MW508.58 g/mol
LogP-4.73
Rot. Bonds5

About (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

(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 (PubChem CID 176992662) has the molecular formula C17H28N6O8S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176992662
Molecular FormulaC17H28N6O8S2
Molecular Weight508.58 g/mol
Exact Mass508.14
IUPAC Name(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
SMILESC[C@@H]1NC(=O)C(CO)NC(=O)[C@@H](N)CSC(C(=O)O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C17H28N6O8S2/c1-6-13(26)21-8(2-11(19)25)15(28)23-10(4-32)12(17(30)31)33-5-7(18)14(27)22-9(3-24)16(29)20-6/h6-10,12,24,32H,2-5,18H2,1H3,(H2,19,25)(H,20,29)(H,21,26)(H,22,27)(H,23,28)(H,30,31)/t6-,7-,8-,9?,10+,12?/m0/s1
InChIKeyILKDQHDKARXRCR-UGTXMUOMSA-N
XLogP-4.73
TPSA243.04 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 5-4.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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)-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-(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
(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
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
(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
(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
(3R,6S)-3-(hydroxymethyl)-6-methylpiperazine-2,5-dione
CID 93496580
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-10-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-19,22-bis(hydroxymethyl)-7-methyl-13,25-bis(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
CID 131698068
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)C(CO)NC(=O)[C@@H](N)CSC(C(=O)O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is ILKDQHDKARXRCR-UGTXMUOMSA-N. The full InChI is InChI=1S/C17H28N6O8S2/c1-6-13(26)21-8(2-11(19)25)15(28)23-10(4-32)12(17(30)31)33-5-7(18)14(27)22-9(3-24)16(29)20-6/h6-10,12,24,32H,2-5,18H2,1H3,(H2,19,25)(H,20,29)(H,21,26)(H,22,27)(H,23,28)(H,30,31)/t6-,7-,8-,9?,10+,12?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.58 g/mol, XLogP of -4.73, 5 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176992662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).