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

C19H31N7O9S — CID 169243984

IUPACtrans-(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
SMILESC[C@@H]1NC(=O)C(CO)NC(=O)C(N)CSC(C(=O)O)C(CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C19H31N7O9S/c1-7-15(30)25-10(4-13(22)29)17(32)24-9(2-3-12(21)28)14(19(34)35)36-6-8(20)16(31)26-11(5-27)18(33)23-7/h7-11,14,27H,2-6,20H2,1H3,(H2,21,28)(H2,22,29)(H,23,33)(H,24,32)(H,25,30)(H,26,31)(H,34,35)/t7-,8?,9?,10-,11?,14?/m0/s1
InChIKeyIWWCLWKXJRTDIZ-CJEKIXGFSA-N
MW533.56 g/mol
LogP-5.39
Rot. Bonds7

About 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

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 (PubChem CID 169243984) has the molecular formula C19H31N7O9S and a molecular weight of 533.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID169243984
Molecular FormulaC19H31N7O9S
Molecular Weight533.56 g/mol
Exact Mass533.19
IUPAC Nametrans-(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
SMILESC[C@@H]1NC(=O)C(CO)NC(=O)C(N)CSC(C(=O)O)C(CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C19H31N7O9S/c1-7-15(30)25-10(4-13(22)29)17(32)24-9(2-3-12(21)28)14(19(34)35)36-6-8(20)16(31)26-11(5-27)18(33)23-7/h7-11,14,27H,2-6,20H2,1H3,(H2,21,28)(H2,22,29)(H,23,33)(H,24,32)(H,25,30)(H,26,31)(H,34,35)/t7-,8?,9?,10-,11?,14?/m0/s1
InChIKeyIWWCLWKXJRTDIZ-CJEKIXGFSA-N
XLogP-5.39
TPSA286.13 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 5-5.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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,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
3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 102304528
(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
3-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38R)-29-(2-amino-2-oxoethyl)-5,11-bis(3-amino-3-oxopropyl)-38-carbamoyl-17-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-32,35-bis(hydroxymethyl)-23-methyl-14,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-8-yl]propanoic acid
CID 169450747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1NC(=O)C(CO)NC(=O)C(N)CSC(C(=O)O)C(CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of 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?
The InChIKey is IWWCLWKXJRTDIZ-CJEKIXGFSA-N. The full InChI is InChI=1S/C19H31N7O9S/c1-7-15(30)25-10(4-13(22)29)17(32)24-9(2-3-12(21)28)14(19(34)35)36-6-8(20)16(31)26-11(5-27)18(33)23-7/h7-11,14,27H,2-6,20H2,1H3,(H2,21,28)(H2,22,29)(H,23,33)(H,24,32)(H,25,30)(H,26,31)(H,34,35)/t7-,8?,9?,10-,11?,14?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.56 g/mol, XLogP of -5.39, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169243984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).