(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide

C28H39N5O5 — CID 110063549

IUPAC(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide
SMILESNC(=O)C[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/C28H39N5O5/c29-21(17-24(30)34)26(36)33-13-9-22-20(18-33)8-4-5-10-28(11-14-38-15-12-28)27(37)32-23(25(35)31-22)16-19-6-2-1-3-7-19/h1-7,20-23H,8-18,29H2,(H2,30,34)(H,31,35)(H,32,37)/b5-4+/t20-,21+,22+,23+/m1/s1
InChIKeyHYEMABBNTKEFBI-VEDNACLASA-N
MW525.65 g/mol
LogP0.40
Rot. Bonds5

About (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide

(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide (PubChem CID 110063549) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide
PubChem CID110063549
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Name(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide
SMILESNC(=O)C[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/C28H39N5O5/c29-21(17-24(30)34)26(36)33-13-9-22-20(18-33)8-4-5-10-28(11-14-38-15-12-28)27(37)32-23(25(35)31-22)16-19-6-2-1-3-7-19/h1-7,20-23H,8-18,29H2,(H2,30,34)(H,31,35)(H,32,37)/b5-4+/t20-,21+,22+,23+/m1/s1
InChIKeyHYEMABBNTKEFBI-VEDNACLASA-N
XLogP0.40
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide (CID 110063549) is (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide is NC(=O)C[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 (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide?
The InChIKey is HYEMABBNTKEFBI-VEDNACLASA-N. The full InChI is InChI=1S/C28H39N5O5/c29-21(17-24(30)34)26(36)33-13-9-22-20(18-33)8-4-5-10-28(11-14-38-15-12-28)27(37)32-23(25(35)31-22)16-19-6-2-1-3-7-19/h1-7,20-23H,8-18,29H2,(H2,30,34)(H,31,35)(H,32,37)/b5-4+/t20-,21+,22+,23+/m1/s1.
What are the key properties of (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide?
(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide has a molecular weight of 525.65 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide is sourced from PubChem (CID 110063549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).