(1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C29H42N4O4S — CID 110063554

IUPAC(1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
SMILESCSCC[C@@H](N)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3
InChIInChI=1S/C29H42N4O4S/c1-38-18-11-23(30)27(35)33-15-10-24-22(20-33)9-5-6-12-29(13-16-37-17-14-29)28(36)32-25(26(34)31-24)19-21-7-3-2-4-8-21/h2-8,22-25H,9-20,30H2,1H3,(H,31,34)(H,32,36)/b6-5+/t22-,23+,24-,25+/m0/s1
InChIKeyUYHXDNJNPVEBGF-OQSDZCOASA-N
MW542.75 g/mol
LogP2.27
Rot. Bonds6

About (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

(1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 110063554) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

Compound Name(1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
PubChem CID110063554
Molecular FormulaC29H42N4O4S
Molecular Weight542.75 g/mol
Exact Mass542.29
IUPAC Name(1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
SMILESCSCC[C@@H](N)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3
InChIInChI=1S/C29H42N4O4S/c1-38-18-11-23(30)27(35)33-15-10-24-22(20-33)9-5-6-12-29(13-16-37-17-14-29)28(36)32-25(26(34)31-24)19-21-7-3-2-4-8-21/h2-8,22-25H,9-20,30H2,1H3,(H,31,34)(H,32,36)/b6-5+/t22-,23+,24-,25+/m0/s1
InChIKeyUYHXDNJNPVEBGF-OQSDZCOASA-N
XLogP2.27
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.75
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?
The IUPAC name of (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 110063554) is (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.
What is the SMILES notation for (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?
The canonical SMILES for (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is CSCC[C@@H](N)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3.
What is the InChIKey of (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?
The InChIKey is UYHXDNJNPVEBGF-OQSDZCOASA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-38-18-11-23(30)27(35)33-15-10-24-22(20-33)9-5-6-12-29(13-16-37-17-14-29)28(36)32-25(26(34)31-24)19-21-7-3-2-4-8-21/h2-8,22-25H,9-20,30H2,1H3,(H,31,34)(H,32,36)/b6-5+/t22-,23+,24-,25+/m0/s1.
What are the key properties of (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?
(1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 542.75 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9E,12S)-14-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 110063554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).