N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide

C38H39N7O5 — CID 155515656

IUPACN-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide
SMILESC#CCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1
InChIInChI=1S/C38H39N7O5/c1-3-22-44(33(48)18-19-37(2)42-43-37)25-31(46)39-20-21-40-32(47)26-45-24-29-16-10-11-17-30(29)34-38(36(45)49,23-27-12-6-4-7-13-27)41-35(50-34)28-14-8-5-9-15-28/h1,4-17,34H,18-26H2,2H3,(H,39,46)(H,40,47)/t34-,38-/m0/s1
InChIKeyUBBDRMRCYYMYHT-UVNLRBHVSA-N
MW673.77 g/mol
LogP3.18
Rot. Bonds14

About N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide

N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide (PubChem CID 155515656) has the molecular formula C38H39N7O5 and a molecular weight of 673.77 g/mol. Its IUPAC name is N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide
PubChem CID155515656
Molecular FormulaC38H39N7O5
Molecular Weight673.77 g/mol
Exact Mass673.30
IUPAC NameN-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide
SMILESC#CCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1
InChIInChI=1S/C38H39N7O5/c1-3-22-44(33(48)18-19-37(2)42-43-37)25-31(46)39-20-21-40-32(47)26-45-24-29-16-10-11-17-30(29)34-38(36(45)49,23-27-12-6-4-7-13-27)41-35(50-34)28-14-8-5-9-15-28/h1,4-17,34H,18-26H2,2H3,(H,39,46)(H,40,47)/t34-,38-/m0/s1
InChIKeyUBBDRMRCYYMYHT-UVNLRBHVSA-N
XLogP3.18
TPSA145.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.77
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
The IUPAC name of N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide (CID 155515656) is N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
The canonical SMILES for N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide is C#CCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1.
What is the InChIKey of N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
The InChIKey is UBBDRMRCYYMYHT-UVNLRBHVSA-N. The full InChI is InChI=1S/C38H39N7O5/c1-3-22-44(33(48)18-19-37(2)42-43-37)25-31(46)39-20-21-40-32(47)26-45-24-29-16-10-11-17-30(29)34-38(36(45)49,23-27-12-6-4-7-13-27)41-35(50-34)28-14-8-5-9-15-28/h1,4-17,34H,18-26H2,2H3,(H,39,46)(H,40,47)/t34-,38-/m0/s1.
What are the key properties of N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide has a molecular weight of 673.77 g/mol, XLogP of 3.18, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 155515656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).