tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H55N7O7S — CID 137433125

About tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 137433125) has the molecular formula C36H55N7O7S and a molecular weight of 729.95 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 137433125
• Molecular Formula: C36H55N7O7S
• Molecular Weight: 729.95 g/mol
• Exact Mass: 729.39
• IUPAC Name: tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CSC1CN(C(=O)N2CC3(CCN(C(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)CC3)C2)C1
• InChI: InChI=1S/C36H55N7O7S/c1-24(2)16-27(39-29(44)18-37-32(47)28(17-25-10-8-7-9-11-25)40-33(48)50-35(3,4)5)31(46)38-19-30(45)41-14-12-36(13-15-41)22-43(23-36)34(49)42-20-26(21-42)51-6/h7-11,24,26-28H,12-23H2,1-6H3,(H,37,47)(H,38,46)(H,39,44)(H,40,48)
• InChIKey: ZULSBOJAJFZOJX-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 169.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.95
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 137433125) is tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CSC1CN(C(=O)N2CC3(CCN(C(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)CC3)C2)C1.

What is the InChIKey of tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is ZULSBOJAJFZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N7O7S/c1-24(2)16-27(39-29(44)18-37-32(47)28(17-25-10-8-7-9-11-25)40-33(48)50-35(3,4)5)31(46)38-19-30(45)41-14-12-36(13-15-41)22-43(23-36)34(49)42-20-26(21-42)51-6/h7-11,24,26-28H,12-23H2,1-6H3,(H,37,47)(H,38,46)(H,39,44)(H,40,48).

What are the key properties of tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 729.95 g/mol, XLogP of 1.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 137433125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).