benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H51N3O5 — CID 70059174

About benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70059174) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70059174
• Molecular Formula: C35H51N3O5
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.38
• IUPAC Name: benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)C1CCCCC1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H51N3O5/c1-34(2,3)30(37-33(42)43-23-25-17-11-8-12-18-25)32(41)36-28(21-24-15-9-7-10-16-24)29(39)22-26-19-13-14-20-27(26)31(40)38-35(4,5)6/h7-12,15-18,26-30,39H,13-14,19-23H2,1-6H3,(H,36,41)(H,37,42)(H,38,40)/t26?,27?,28?,29?,30-/m1/s1
• InChIKey: UFRSKTGMIFIWKQ-YPQNKBDSSA-N
• XLogP: 5.53
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70059174) is benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)NC(=O)C1CCCCC1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UFRSKTGMIFIWKQ-YPQNKBDSSA-N. The full InChI is InChI=1S/C35H51N3O5/c1-34(2,3)30(37-33(42)43-23-25-17-11-8-12-18-25)32(41)36-28(21-24-15-9-7-10-16-24)29(39)22-26-19-13-14-20-27(26)31(40)38-35(4,5)6/h7-12,15-18,26-30,39H,13-14,19-23H2,1-6H3,(H,36,41)(H,37,42)(H,38,40)/t26?,27?,28?,29?,30-/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 593.81 g/mol, XLogP of 5.53, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70059174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).