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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide

C37H41N7O5 — CID 155532253

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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide
SMILESCCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1
InChIInChI=1S/C37H41N7O5/c1-3-43(32(47)18-19-36(2)41-42-36)24-30(45)38-20-21-39-31(46)25-44-23-28-16-10-11-17-29(28)33-37(35(44)48,22-26-12-6-4-7-13-26)40-34(49-33)27-14-8-5-9-15-27/h4-17,33H,3,18-25H2,1-2H3,(H,38,45)(H,39,46)/t33-,37-/m0/s1
InChIKeyIASCIILUGQFXMN-WNOXWKSXSA-N
MW663.78 g/mol
LogP3.57
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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide

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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide (PubChem CID 155532253) has the molecular formula C37H41N7O5 and a molecular weight of 663.78 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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide.

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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide
PubChem CID155532253
Molecular FormulaC37H41N7O5
Molecular Weight663.78 g/mol
Exact Mass663.32
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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide
SMILESCCN(CC(=O)NCCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O)C(=O)CCC1(C)N=N1
InChIInChI=1S/C37H41N7O5/c1-3-43(32(47)18-19-36(2)41-42-36)24-30(45)38-20-21-39-31(46)25-44-23-28-16-10-11-17-29(28)33-37(35(44)48,22-26-12-6-4-7-13-26)40-34(49-33)27-14-8-5-9-15-27/h4-17,33H,3,18-25H2,1-2H3,(H,38,45)(H,39,46)/t33-,37-/m0/s1
InChIKeyIASCIILUGQFXMN-WNOXWKSXSA-N
XLogP3.57
TPSA145.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.78
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide with MolForge

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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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide?
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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide (CID 155532253) 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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide.
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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide?
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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide is 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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide?
The InChIKey is IASCIILUGQFXMN-WNOXWKSXSA-N. The full InChI is InChI=1S/C37H41N7O5/c1-3-43(32(47)18-19-36(2)41-42-36)24-30(45)38-20-21-39-31(46)25-44-23-28-16-10-11-17-29(28)33-37(35(44)48,22-26-12-6-4-7-13-26)40-34(49-33)27-14-8-5-9-15-27/h4-17,33H,3,18-25H2,1-2H3,(H,38,45)(H,39,46)/t33-,37-/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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide?
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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide has a molecular weight of 663.78 g/mol, XLogP of 3.57, 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]-N-ethyl-3-(3-methyldiazirin-3-yl)propanamide is sourced from PubChem (CID 155532253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).