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

C18H30N6O9S — CID 169243961

IUPACtrans-(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
SMILESCNC1CSC(C(=O)O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)C(CO)NC1=O
InChIInChI=1S/C18H30N6O9S/c1-7-14(28)22-8(3-12(19)27)15(29)23-9(4-25)13(18(32)33)34-6-11(20-2)17(31)24-10(5-26)16(30)21-7/h7-11,13,20,25-26H,3-6H2,1-2H3,(H2,19,27)(H,21,30)(H,22,28)(H,23,29)(H,24,31)(H,32,33)/t7-,8-,9?,10?,11?,13?/m0/s1
InChIKeyLBFAHZQRZQZVDC-OMCARPKJSA-N
MW506.54 g/mol
LogP-5.41
Rot. Bonds6

About 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

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 (PubChem CID 169243961) has the molecular formula C18H30N6O9S and a molecular weight of 506.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID169243961
Molecular FormulaC18H30N6O9S
Molecular Weight506.54 g/mol
Exact Mass506.18
IUPAC Nametrans-(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
SMILESCNC1CSC(C(=O)O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)C(CO)NC1=O
InChIInChI=1S/C18H30N6O9S/c1-7-14(28)22-8(3-12(19)27)15(29)23-9(4-25)13(18(32)33)34-6-11(20-2)17(31)24-10(5-26)16(30)21-7/h7-11,13,20,25-26H,3-6H2,1-2H3,(H2,19,27)(H,21,30)(H,22,28)(H,23,29)(H,24,31)(H,32,33)/t7-,8-,9?,10?,11?,13?/m0/s1
InChIKeyLBFAHZQRZQZVDC-OMCARPKJSA-N
XLogP-5.41
TPSA249.28 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 5-5.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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)-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,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-[(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
3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 102304528
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC1CSC(C(=O)O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)C(CO)NC1=O.
What is the InChIKey of 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?
The InChIKey is LBFAHZQRZQZVDC-OMCARPKJSA-N. The full InChI is InChI=1S/C18H30N6O9S/c1-7-14(28)22-8(3-12(19)27)15(29)23-9(4-25)13(18(32)33)34-6-11(20-2)17(31)24-10(5-26)16(30)21-7/h7-11,13,20,25-26H,3-6H2,1-2H3,(H2,19,27)(H,21,30)(H,22,28)(H,23,29)(H,24,31)(H,32,33)/t7-,8-,9?,10?,11?,13?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.54 g/mol, XLogP of -5.41, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169243961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).