benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H36N6O5S — CID 71508334

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71508334) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71508334
• Molecular Formula: C28H36N6O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.25
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)c1nccs1
• InChI: InChI=1S/C28H36N6O5S/c1-17(2)12-22(25(36)32-21(13-20-14-29-16-31-20)24(35)27-30-10-11-40-27)33-26(37)23(18(3)4)34-28(38)39-15-19-8-6-5-7-9-19/h5-11,14,16-18,21-23H,12-13,15H2,1-4H3,(H,29,31)(H,32,36)(H,33,37)(H,34,38)/t21-,22-,23-/m0/s1
• InChIKey: YNZXZEUJVZVXSR-VABKMULXSA-N
• XLogP: 3.26
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71508334) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)c1nccs1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YNZXZEUJVZVXSR-VABKMULXSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-17(2)12-22(25(36)32-21(13-20-14-29-16-31-20)24(35)27-30-10-11-40-27)33-26(37)23(18(3)4)34-28(38)39-15-19-8-6-5-7-9-19/h5-11,14,16-18,21-23H,12-13,15H2,1-4H3,(H,29,31)(H,32,36)(H,33,37)(H,34,38)/t21-,22-,23-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 568.70 g/mol, XLogP of 3.26, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71508334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).