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

C26H32N6O6S — CID 177468754

IUPACtrans-(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
SMILESNC(=O)[C@@H]1CSCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C26H32N6O6S/c27-18(10-16-6-8-17(33)9-7-16)24(36)32-21-14-39-13-20(23(28)35)31-26(38)19(11-15-4-2-1-3-5-15)30-22(34)12-29-25(21)37/h1-9,18-21,33H,10-14,27H2,(H2,28,35)(H,29,37)(H,30,34)(H,31,38)(H,32,36)/t18-,19-,20-,21?/m0/s1
InChIKeyNHXGXCXEEVOLKI-AVJWEPTDSA-N
MW556.65 g/mol
LogP-1.69
Rot. Bonds7

About 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

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 (PubChem CID 177468754) has the molecular formula C26H32N6O6S and a molecular weight of 556.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID177468754
Molecular FormulaC26H32N6O6S
Molecular Weight556.65 g/mol
Exact Mass556.21
IUPAC Nametrans-(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
SMILESNC(=O)[C@@H]1CSCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C26H32N6O6S/c27-18(10-16-6-8-17(33)9-7-16)24(36)32-21-14-39-13-20(23(28)35)31-26(38)19(11-15-4-2-1-3-5-15)30-22(34)12-29-25(21)37/h1-9,18-21,33H,10-14,27H2,(H2,28,35)(H,29,37)(H,30,34)(H,31,38)(H,32,36)/t18-,19-,20-,21?/m0/s1
InChIKeyNHXGXCXEEVOLKI-AVJWEPTDSA-N
XLogP-1.69
TPSA205.74 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(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
(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
(2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 11028620
(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-7-benzyl-5-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
CID 44817585
(2S)-2-[[(2S)-1-[(4R,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 162648597
(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10534039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)[C@@H]1CSCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is NHXGXCXEEVOLKI-AVJWEPTDSA-N. The full InChI is InChI=1S/C26H32N6O6S/c27-18(10-16-6-8-17(33)9-7-16)24(36)32-21-14-39-13-20(23(28)35)31-26(38)19(11-15-4-2-1-3-5-15)30-22(34)12-29-25(21)37/h1-9,18-21,33H,10-14,27H2,(H2,28,35)(H,29,37)(H,30,34)(H,31,38)(H,32,36)/t18-,19-,20-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.65 g/mol, XLogP of -1.69, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177468754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).