2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate

C41H61N5O9S — CID 54011323

About 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate

2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate (PubChem CID 54011323) has the molecular formula C41H61N5O9S and a molecular weight of 800.03 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate
• PubChem CID: 54011323
• Molecular Formula: C41H61N5O9S
• Molecular Weight: 800.03 g/mol
• Exact Mass: 799.42
• IUPAC Name: 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate
• SMILES: COC(=O)CCCCCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1cccc(C(C)(C)C)c1C(=O)OCC(C)C)C(N)=O
• InChI: InChI=1S/C41H61N5O9S/c1-26(2)25-55-40(53)36-28(12-11-13-30(36)41(3,4)5)23-33(37(43)50)46(20-10-8-9-14-35(49)54-6)34(48)24-44-39(52)32(19-21-56-7)45-38(51)31(42)22-27-15-17-29(47)18-16-27/h11-13,15-18,26,31-33,47H,8-10,14,19-25,42H2,1-7H3,(H2,43,50)(H,44,52)(H,45,51)/t31-,32+,33-/m0/s1
• InChIKey: KSOKGHMONGMVIR-DSPMFFIESA-N
• XLogP: 3.38
• TPSA: 220.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.03
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate?

The IUPAC name of 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate (CID 54011323) is 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate.

What is the SMILES notation for 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate?

The canonical SMILES for 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate is COC(=O)CCCCCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1cccc(C(C)(C)C)c1C(=O)OCC(C)C)C(N)=O.

What is the InChIKey of 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate?

The InChIKey is KSOKGHMONGMVIR-DSPMFFIESA-N. The full InChI is InChI=1S/C41H61N5O9S/c1-26(2)25-55-40(53)36-28(12-11-13-30(36)41(3,4)5)23-33(37(43)50)46(20-10-8-9-14-35(49)54-6)34(48)24-44-39(52)32(19-21-56-7)45-38(51)31(42)22-27-15-17-29(47)18-16-27/h11-13,15-18,26,31-33,47H,8-10,14,19-25,42H2,1-7H3,(H2,43,50)(H,44,52)(H,45,51)/t31-,32+,33-/m0/s1.

What are the key properties of 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate?

2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate has a molecular weight of 800.03 g/mol, XLogP of 3.38, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(2S)-3-amino-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-(6-methoxy-6-oxohexyl)amino]-3-oxopropyl]-6-tert-butylbenzoate is sourced from PubChem (CID 54011323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).