methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C37H46N4O6 — CID 163403751

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 163403751) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 163403751
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H46N4O6/c1-24(2)21-33(36(44)46-3)41-35(43)32(22-25-13-5-4-6-14-25)40-34(42)31(38)19-11-12-20-39-37(45)47-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,24,30-33H,11-12,19-23,38H2,1-3H3,(H,39,45)(H,40,42)(H,41,43)/t31-,32-,33-/m0/s1
• InChIKey: TUVYSDWECGVALG-ZDCRTTOTSA-N
• XLogP: 4.45
• TPSA: 148.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 163403751) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is TUVYSDWECGVALG-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-24(2)21-33(36(44)46-3)41-35(43)32(22-25-13-5-4-6-14-25)40-34(42)31(38)19-11-12-20-39-37(45)47-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,24,30-33H,11-12,19-23,38H2,1-3H3,(H,39,45)(H,40,42)(H,41,43)/t31-,32-,33-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 642.80 g/mol, XLogP of 4.45, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 163403751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).