methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate

C38H66N6O9 — CID 11050941

About methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate (PubChem CID 11050941) has the molecular formula C38H66N6O9 and a molecular weight of 750.98 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate
• PubChem CID: 11050941
• Molecular Formula: C38H66N6O9
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.49
• IUPAC Name: methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C
• InChI: InChI=1S/C38H66N6O9/c1-13-25(8)32(43-33(47)27(19-22(2)3)41-37(51)53-38(9,10)11)34(48)42-31(24(6)7)35(49)44-18-14-15-26(44)16-17-29(45)39-21-30(46)40-28(20-23(4)5)36(50)52-12/h16-17,22-28,31-32H,13-15,18-21H2,1-12H3,(H,39,45)(H,40,46)(H,41,51)(H,42,48)(H,43,47)/b17-16+/t25-,26-,27-,28-,31-,32-/m0/s1
• InChIKey: ULHFUZISPOOMQV-CUMPHCAPSA-N
• XLogP: 2.96
• TPSA: 201.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate?

The IUPAC name of methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate (CID 11050941) is methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate?

The InChIKey is ULHFUZISPOOMQV-CUMPHCAPSA-N. The full InChI is InChI=1S/C38H66N6O9/c1-13-25(8)32(43-33(47)27(19-22(2)3)41-37(51)53-38(9,10)11)34(48)42-31(24(6)7)35(49)44-18-14-15-26(44)16-17-29(45)39-21-30(46)40-28(20-23(4)5)36(50)52-12/h16-17,22-28,31-32H,13-15,18-21H2,1-12H3,(H,39,45)(H,40,46)(H,41,51)(H,42,48)(H,43,47)/b17-16+/t25-,26-,27-,28-,31-,32-/m0/s1.

What are the key properties of methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate?

methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate has a molecular weight of 750.98 g/mol, XLogP of 2.96, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methyl-2-[[2-[[(E)-3-[(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidin-2-yl]prop-2-enoyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 11050941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).