methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C33H47N3O6 — CID 58772791

About methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 58772791) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 58772791
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H47N3O6/c1-22(2)19-23(20-35-29(30(37)40-6)17-11-12-18-34-31(38)42-33(3,4)5)36-32(39)41-21-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h7-10,13-16,22-23,28-29,35H,11-12,17-21H2,1-6H3,(H,34,38)(H,36,39)/t23-,29+/m1/s1
• InChIKey: TXRBBNJCYSCHBF-BTYSJIOQSA-N
• XLogP: 5.77
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 58772791) is methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is TXRBBNJCYSCHBF-BTYSJIOQSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-22(2)19-23(20-35-29(30(37)40-6)17-11-12-18-34-31(38)42-33(3,4)5)36-32(39)41-21-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h7-10,13-16,22-23,28-29,35H,11-12,17-21H2,1-6H3,(H,34,38)(H,36,39)/t23-,29+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 581.75 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 58772791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).