benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

C43H58N4O8 — CID 129035635

About benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 129035635) has the molecular formula C43H58N4O8 and a molecular weight of 758.96 g/mol. Its IUPAC name is benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
• PubChem CID: 129035635
• Molecular Formula: C43H58N4O8
• Molecular Weight: 758.96 g/mol
• Exact Mass: 758.43
• IUPAC Name: benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(OC)cc1)C(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C43H58N4O8/c1-8-29(6)40(42(52)47-39(28(4)5)43(53)55-26-32-17-13-10-14-18-32)46-37(50)25-35(48)34(23-30-15-11-9-12-16-30)44-41(51)38(27(2)3)45-36(49)24-31-19-21-33(54-7)22-20-31/h9-22,27-29,34-35,38-40,48H,8,23-26H2,1-7H3,(H,44,51)(H,45,49)(H,46,50)(H,47,52)/t29-,34-,35-,38?,39?,40-/m0/s1
• InChIKey: MPYBLZNDZVYKAF-LAKAMMSWSA-N
• XLogP: 4.27
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The IUPAC name of benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 129035635) is benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(OC)cc1)C(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The InChIKey is MPYBLZNDZVYKAF-LAKAMMSWSA-N. The full InChI is InChI=1S/C43H58N4O8/c1-8-29(6)40(42(52)47-39(28(4)5)43(53)55-26-32-17-13-10-14-18-32)46-37(50)25-35(48)34(23-30-15-11-9-12-16-30)44-41(51)38(27(2)3)45-36(49)24-31-19-21-33(54-7)22-20-31/h9-22,27-29,34-35,38-40,48H,8,23-26H2,1-7H3,(H,44,51)(H,45,49)(H,46,50)(H,47,52)/t29-,34-,35-,38?,39?,40-/m0/s1.

What are the key properties of benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?

benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 758.96 g/mol, XLogP of 4.27, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 129035635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).