(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid

C28H35N5O7S — CID 10031234

IUPAC(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid
SMILESCC1(C)SC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C28H35N5O7S/c1-28(2)23(33-24(36)19(29)12-17-8-10-18(34)11-9-17)26(38)30-14-22(35)31-20(13-16-6-4-3-5-7-16)25(37)32-21(15-41-28)27(39)40/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t19-,20-,21-,23-/m0/s1
InChIKeyYTIQLGJTYUBFNI-FKEBYFGASA-N
MW585.68 g/mol
LogP-0.31
Rot. Bonds7

About (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid

(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid (PubChem CID 10031234) has the molecular formula C28H35N5O7S and a molecular weight of 585.68 g/mol. Its IUPAC name is (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid
PubChem CID10031234
Molecular FormulaC28H35N5O7S
Molecular Weight585.68 g/mol
Exact Mass585.23
IUPAC Name(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid
SMILESCC1(C)SC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C28H35N5O7S/c1-28(2)23(33-24(36)19(29)12-17-8-10-18(34)11-9-17)26(38)30-14-22(35)31-20(13-16-6-4-3-5-7-16)25(37)32-21(15-41-28)27(39)40/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t19-,20-,21-,23-/m0/s1
InChIKeyYTIQLGJTYUBFNI-FKEBYFGASA-N
XLogP-0.31
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 5-0.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid with MolForge

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Related Compounds

(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
CID 10031779
trans-(3R,6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxamide
CID 177468754
(6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid
CID 177409158
(4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
CID 10078207
(4S,7S,10S,16S,19S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 10796281
acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 73353231
(4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
CID 71450979
(13S,16S)-8-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-9,9,12,12-tetramethyl-7,15,18-trioxo-10,11-dithia-6,14,17-triazaspiro[4.13]octadecane-13-carboxylic acid
CID 177450112
(2S)-N-[(6S,12R)-1-acetyl-6-benzyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-2-amino-3-(4-hydroxyphenyl)propanamide
CID 11135308
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 73350251
(5S,8S,14R)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-8-benzyl-2-(ethylamino)-7,10,13-trioxo-1,3,6,9,12-pentazacyclopentadec-2-ene-5-carboxamide
CID 71765061
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid?
The IUPAC name of (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid (CID 10031234) is (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid.
What is the SMILES notation for (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid?
The canonical SMILES for (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid is CC1(C)SC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid?
The InChIKey is YTIQLGJTYUBFNI-FKEBYFGASA-N. The full InChI is InChI=1S/C28H35N5O7S/c1-28(2)23(33-24(36)19(29)12-17-8-10-18(34)11-9-17)26(38)30-14-22(35)31-20(13-16-6-4-3-5-7-16)25(37)32-21(15-41-28)27(39)40/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t19-,20-,21-,23-/m0/s1.
What are the key properties of (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid?
(3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid has a molecular weight of 585.68 g/mol, XLogP of -0.31, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-13,13-dimethyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxylic acid is sourced from PubChem (CID 10031234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).