benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C46H56N6O6 — CID 59986374

About benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59986374) has the molecular formula C46H56N6O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59986374
• Molecular Formula: C46H56N6O6
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.43
• IUPAC Name: benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1cc2ccccc2[nH]1
• InChI: InChI=1S/C46H56N6O6/c1-30(2)38(42(54)48-28-35-26-34-23-15-16-24-36(34)49-35)51-43(55)39(47-27-32-19-11-7-12-20-32)40(53)37(25-31-17-9-6-10-18-31)50-44(56)41(46(3,4)5)52-45(57)58-29-33-21-13-8-14-22-33/h6-24,26,30,37-41,47,49,53H,25,27-29H2,1-5H3,(H,48,54)(H,50,56)(H,51,55)(H,52,57)/t37-,38-,39+,40+,41+/m0/s1
• InChIKey: BFIUIPMWFYKQHC-VNJKLBBASA-N
• XLogP: 5.51
• TPSA: 173.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59986374) is benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1cc2ccccc2[nH]1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BFIUIPMWFYKQHC-VNJKLBBASA-N. The full InChI is InChI=1S/C46H56N6O6/c1-30(2)38(42(54)48-28-35-26-34-23-15-16-24-36(34)49-35)51-43(55)39(47-27-32-19-11-7-12-20-32)40(53)37(25-31-17-9-6-10-18-31)50-44(56)41(46(3,4)5)52-45(57)58-29-33-21-13-8-14-22-33/h6-24,26,30,37-41,47,49,53H,25,27-29H2,1-5H3,(H,48,54)(H,50,56)(H,51,55)(H,52,57)/t37-,38-,39+,40+,41+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.99 g/mol, XLogP of 5.51, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59986374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).