(10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid

C31H39N5O7S2 — CID 73348169

IUPAC(10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C31H39N5O7S2/c32-22(15-20-9-11-21(37)12-10-20)27(39)35-24-18-44-45-31(13-5-2-6-14-31)26(30(42)43)36-29(41)23(16-19-7-3-1-4-8-19)34-25(38)17-33-28(24)40/h1,3-4,7-12,22-24,26,37H,2,5-6,13-18,32H2,(H,33,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t22-,23-,24+,26-/m0/s1
InChIKeyMQYWDLSEPZPWJI-SRNFOCHHSA-N
MW657.82 g/mol
LogP1.26
Rot. Bonds7

About (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid

(10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid (PubChem CID 73348169) has the molecular formula C31H39N5O7S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid.

Molecular Properties

Compound Name(10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid
PubChem CID73348169
Molecular FormulaC31H39N5O7S2
Molecular Weight657.82 g/mol
Exact Mass657.23
IUPAC Name(10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C31H39N5O7S2/c32-22(15-20-9-11-21(37)12-10-20)27(39)35-24-18-44-45-31(13-5-2-6-14-31)26(30(42)43)36-29(41)23(16-19-7-3-1-4-8-19)34-25(38)17-33-28(24)40/h1,3-4,7-12,22-24,26,37H,2,5-6,13-18,32H2,(H,33,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t22-,23-,24+,26-/m0/s1
InChIKeyMQYWDLSEPZPWJI-SRNFOCHHSA-N
XLogP1.26
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 51.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid?
The IUPAC name of (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid (CID 73348169) is (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid.
What is the SMILES notation for (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid?
The canonical SMILES for (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.
What is the InChIKey of (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid?
The InChIKey is MQYWDLSEPZPWJI-SRNFOCHHSA-N. The full InChI is InChI=1S/C31H39N5O7S2/c32-22(15-20-9-11-21(37)12-10-20)27(39)35-24-18-44-45-31(13-5-2-6-14-31)26(30(42)43)36-29(41)23(16-19-7-3-1-4-8-19)34-25(38)17-33-28(24)40/h1,3-4,7-12,22-24,26,37H,2,5-6,13-18,32H2,(H,33,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t22-,23-,24+,26-/m0/s1.
What are the key properties of (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid?
(10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid has a molecular weight of 657.82 g/mol, XLogP of 1.26, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,16S,19S)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-11,14,17-trioxo-7,8-dithia-12,15,18-triazaspiro[5.13]nonadecane-19-carboxylic acid is sourced from PubChem (CID 73348169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).