(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

C34H45N5O7S2 — CID 177450112

About (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

(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 (PubChem CID 177450112) has the molecular formula C34H45N5O7S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177450112
• Molecular Formula: C34H45N5O7S2
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.28
• IUPAC Name: (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
• SMILES: CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC(=O)C1NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C34H45N5O7S2/c1-32(2)25(37-27(41)23(35)18-21-12-14-22(40)15-13-21)29(43)39-34(16-8-9-17-34)31(46)36-24(19-20-10-6-5-7-11-20)28(42)38-26(30(44)45)33(3,4)48-47-32/h5-7,10-15,23-26,40H,8-9,16-19,35H2,1-4H3,(H,36,46)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t23-,24-,25?,26-/m0/s1
• InChIKey: MSJXGAFNWMQUMF-MCSJAMFESA-N
• XLogP: 2.42
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC(=O)C1NC(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (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?

The InChIKey is MSJXGAFNWMQUMF-MCSJAMFESA-N. The full InChI is InChI=1S/C34H45N5O7S2/c1-32(2)25(37-27(41)23(35)18-21-12-14-22(40)15-13-21)29(43)39-34(16-8-9-17-34)31(46)36-24(19-20-10-6-5-7-11-20)28(42)38-26(30(44)45)33(3,4)48-47-32/h5-7,10-15,23-26,40H,8-9,16-19,35H2,1-4H3,(H,36,46)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t23-,24-,25?,26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 699.90 g/mol, XLogP of 2.42, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177450112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).