benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane

C39H50N4O7 — CID 161006944

About benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane

benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane (PubChem CID 161006944) has the molecular formula C39H50N4O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane.

Molecular Properties

• Compound Name: benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane
• PubChem CID: 161006944
• Molecular Formula: C39H50N4O7
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.37
• IUPAC Name: benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane
• SMILES: C.C.C.CC1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)Cc2c[nH]c3ccccc23)CO1
• InChI: InChI=1S/C36H38N4O7.3CH4/c1-36(22-47-36)33(43)30(16-23-10-4-2-5-11-23)39-34(44)25(17-26-20-38-28-15-9-8-14-27(26)28)18-31(41)29(19-32(37)42)40-35(45)46-21-24-12-6-3-7-13-24;;;/h2-15,20,25,29-30,38H,16-19,21-22H2,1H3,(H2,37,42)(H,39,44)(H,40,45);3*1H4/t25-,29+,30+,36?;;;/m1.../s1
• InChIKey: TWPWYBXVUOHRCE-JXIYNMOKSA-N
• XLogP: 5.45
• TPSA: 172.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane?

The IUPAC name of benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane (CID 161006944) is benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane.

What is the SMILES notation for benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane?

The canonical SMILES for benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane is C.C.C.CC1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)Cc2c[nH]c3ccccc23)CO1.

What is the InChIKey of benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane?

The InChIKey is TWPWYBXVUOHRCE-JXIYNMOKSA-N. The full InChI is InChI=1S/C36H38N4O7.3CH4/c1-36(22-47-36)33(43)30(16-23-10-4-2-5-11-23)39-34(44)25(17-26-20-38-28-15-9-8-14-27(26)28)18-31(41)29(19-32(37)42)40-35(45)46-21-24-12-6-3-7-13-24;;;/h2-15,20,25,29-30,38H,16-19,21-22H2,1H3,(H2,37,42)(H,39,44)(H,40,45);3*1H4/t25-,29+,30+,36?;;;/m1.../s1.

What are the key properties of benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane?

benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane has a molecular weight of 686.85 g/mol, XLogP of 5.45, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,6R)-1-amino-6-(1H-indol-3-ylmethyl)-7-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1,4,7-trioxoheptan-3-yl]carbamate;methane is sourced from PubChem (CID 161006944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).