(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

C19H32N6O9S — CID 169243959

IUPAC(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
SMILESCNC1CSC(C(=O)O)[C@H]([C@@H](C)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(CO)NC1=O
InChIInChI=1S/C19H32N6O9S/c1-7-15(29)23-9(4-12(20)28)16(30)25-13(8(2)27)14(19(33)34)35-6-11(21-3)18(32)24-10(5-26)17(31)22-7/h7-11,13-14,21,26-27H,4-6H2,1-3H3,(H2,20,28)(H,22,31)(H,23,29)(H,24,32)(H,25,30)(H,33,34)/t7?,8-,9?,10?,11?,13+,14?/m1/s1
InChIKeySDKFPUTWVOHLFI-VOMZNGJRSA-N
MW520.57 g/mol
LogP-5.02
Rot. Bonds6

About (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

(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 (PubChem CID 169243959) has the molecular formula C19H32N6O9S and a molecular weight of 520.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169243959
Molecular FormulaC19H32N6O9S
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC Name(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
SMILESCNC1CSC(C(=O)O)[C@H]([C@@H](C)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(CO)NC1=O
InChIInChI=1S/C19H32N6O9S/c1-7-15(29)23-9(4-12(20)28)16(30)25-13(8(2)27)14(19(33)34)35-6-11(21-3)18(32)24-10(5-26)17(31)22-7/h7-11,13-14,21,26-27H,4-6H2,1-3H3,(H2,20,28)(H,22,31)(H,23,29)(H,24,32)(H,25,30)(H,33,34)/t7?,8-,9?,10?,11?,13+,14?/m1/s1
InChIKeySDKFPUTWVOHLFI-VOMZNGJRSA-N
XLogP-5.02
TPSA249.28 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-5.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC1CSC(C(=O)O)[C@H]([C@@H](C)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(CO)NC1=O.
What is the InChIKey of (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?
The InChIKey is SDKFPUTWVOHLFI-VOMZNGJRSA-N. The full InChI is InChI=1S/C19H32N6O9S/c1-7-15(29)23-9(4-12(20)28)16(30)25-13(8(2)27)14(19(33)34)35-6-11(21-3)18(32)24-10(5-26)17(31)22-7/h7-11,13-14,21,26-27H,4-6H2,1-3H3,(H2,20,28)(H,22,31)(H,23,29)(H,24,32)(H,25,30)(H,33,34)/t7?,8-,9?,10?,11?,13+,14?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.57 g/mol, XLogP of -5.02, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169243959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).