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

C20H34N6O9S — CID 176992694

IUPACtrans-(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
SMILESCC(C)NC1CSC(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/C20H34N6O9S/c1-8(2)22-13-7-36-15(20(34)35)11(5-27)25-17(31)10(4-14(21)29)24-16(30)9(3)23-18(32)12(6-28)26-19(13)33/h8-13,15,22,27-28H,4-7H2,1-3H3,(H2,21,29)(H,23,32)(H,24,30)(H,25,31)(H,26,33)(H,34,35)/t9-,10-,11?,12?,13?,15?/m0/s1
InChIKeyCFUQDSRLKTURBB-NVHPZXLWSA-N
MW534.59 g/mol
LogP-4.63
Rot. Bonds7

About 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

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 (PubChem CID 176992694) has the molecular formula C20H34N6O9S and a molecular weight of 534.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID176992694
Molecular FormulaC20H34N6O9S
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC Nametrans-(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
SMILESCC(C)NC1CSC(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/C20H34N6O9S/c1-8(2)22-13-7-36-15(20(34)35)11(5-27)25-17(31)10(4-14(21)29)24-16(30)9(3)23-18(32)12(6-28)26-19(13)33/h8-13,15,22,27-28H,4-7H2,1-3H3,(H2,21,29)(H,23,32)(H,24,30)(H,25,31)(H,26,33)(H,34,35)/t9-,10-,11?,12?,13?,15?/m0/s1
InChIKeyCFUQDSRLKTURBB-NVHPZXLWSA-N
XLogP-4.63
TPSA249.28 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 5-4.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
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,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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC1CSC(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-5,8,11,14-tetraoxo-15-(propan-2-ylamino)-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid?
The InChIKey is CFUQDSRLKTURBB-NVHPZXLWSA-N. The full InChI is InChI=1S/C20H34N6O9S/c1-8(2)22-13-7-36-15(20(34)35)11(5-27)25-17(31)10(4-14(21)29)24-16(30)9(3)23-18(32)12(6-28)26-19(13)33/h8-13,15,22,27-28H,4-7H2,1-3H3,(H2,21,29)(H,23,32)(H,24,30)(H,25,31)(H,26,33)(H,34,35)/t9-,10-,11?,12?,13?,15?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 534.59 g/mol, XLogP of -4.63, 7 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-5,8,11,14-tetraoxo-15-(propan-2-ylamino)-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid is sourced from PubChem (CID 176992694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).