benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C43H59N5O9 — CID 70055940

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70055940) has the molecular formula C43H59N5O9 and a molecular weight of 789.97 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70055940
• Molecular Formula: C43H59N5O9
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.43
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CC[C@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)C
• InChI: InChI=1S/C43H59N5O9/c1-27(2)36(24-49)47-42(54)39(28(3)4)48-38(51)22-21-37(50)35(23-31-17-19-34(20-18-31)56-25-32-13-9-7-10-14-32)46-41(53)29(5)44-40(52)30(6)45-43(55)57-26-33-15-11-8-12-16-33/h7-20,27-30,35-37,39,49-50H,21-26H2,1-6H3,(H,44,52)(H,45,55)(H,46,53)(H,47,54)(H,48,51)/t29-,30-,35-,36+,37-,39-/m0/s1
• InChIKey: XCMZPBRQKMNYMT-CMNABHDFSA-N
• XLogP: 3.53
• TPSA: 204.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 70055940) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)CC[C@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XCMZPBRQKMNYMT-CMNABHDFSA-N. The full InChI is InChI=1S/C43H59N5O9/c1-27(2)36(24-49)47-42(54)39(28(3)4)48-38(51)22-21-37(50)35(23-31-17-19-34(20-18-31)56-25-32-13-9-7-10-14-32)46-41(53)29(5)44-40(52)30(6)45-43(55)57-26-33-15-11-8-12-16-33/h7-20,27-30,35-37,39,49-50H,21-26H2,1-6H3,(H,44,52)(H,45,55)(H,46,53)(H,47,54)(H,48,51)/t29-,30-,35-,36+,37-,39-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 789.97 g/mol, XLogP of 3.53, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-6-[[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70055940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).