(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid

C21H37N5O6S — CID 177419524

IUPAC(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](N)CSC[C@@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C21H37N5O6S/c1-6-11(4)16-20(30)23-12(5)17(27)24-14(7-10(2)3)19(29)25-15(21(31)32)9-33-8-13(22)18(28)26-16/h10-16H,6-9,22H2,1-5H3,(H,23,30)(H,24,27)(H,25,29)(H,26,28)(H,31,32)/t11-,12-,13+,14?,15-,16-/m0/s1
InChIKeyWUZKJHHKCJMNLT-UEMDNKKBSA-N
MW487.62 g/mol
LogP-0.80
Rot. Bonds5

About (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid

(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid (PubChem CID 177419524) has the molecular formula C21H37N5O6S and a molecular weight of 487.62 g/mol. Its IUPAC name is (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
PubChem CID177419524
Molecular FormulaC21H37N5O6S
Molecular Weight487.62 g/mol
Exact Mass487.25
IUPAC Name(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](N)CSC[C@@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C21H37N5O6S/c1-6-11(4)16-20(30)23-12(5)17(27)24-14(7-10(2)3)19(29)25-15(21(31)32)9-33-8-13(22)18(28)26-16/h10-16H,6-9,22H2,1-5H3,(H,23,30)(H,24,27)(H,25,29)(H,26,28)(H,31,32)/t11-,12-,13+,14?,15-,16-/m0/s1
InChIKeyWUZKJHHKCJMNLT-UEMDNKKBSA-N
XLogP-0.80
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
CID 177484158
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-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 11766677
(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
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405
(1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
CID 162912843
(4R,7S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
CID 177442628
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 134758720
(1R,4S,5S,8S,12S,15R,21S,22S,25R,28S,33S,36S,41S,44S)-11-[[(3R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23λ4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
CID 171030549

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
The IUPAC name of (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid (CID 177419524) is (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid.
What is the SMILES notation for (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
The canonical SMILES for (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](N)CSC[C@@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
The InChIKey is WUZKJHHKCJMNLT-UEMDNKKBSA-N. The full InChI is InChI=1S/C21H37N5O6S/c1-6-11(4)16-20(30)23-12(5)17(27)24-14(7-10(2)3)19(29)25-15(21(31)32)9-33-8-13(22)18(28)26-16/h10-16H,6-9,22H2,1-5H3,(H,23,30)(H,24,27)(H,25,29)(H,26,28)(H,31,32)/t11-,12-,13+,14?,15-,16-/m0/s1.
What are the key properties of (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid?
(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of -0.80, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid is sourced from PubChem (CID 177419524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).