naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C42H45N3O7 — CID 161414405

About naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 161414405) has the molecular formula C42H45N3O7 and a molecular weight of 703.84 g/mol. Its IUPAC name is naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 161414405
• Molecular Formula: C42H45N3O7
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.33
• IUPAC Name: naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
• SMILES: CC(CC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NC(C(=O)Oc1cccc2ccccc12)C(C)C
• InChI: InChI=1S/C42H45N3O7/c1-25(2)38(41(49)52-37-21-11-14-28-13-5-6-15-29(28)37)44-39(47)35-20-12-22-45(35)40(48)26(3)23-36(46)27(4)43-42(50)51-24-34-32-18-9-7-16-30(32)31-17-8-10-19-33(31)34/h5-11,13-19,21,25-27,34-35,38H,12,20,22-24H2,1-4H3,(H,43,50)(H,44,47)
• InChIKey: VVWSYOOEWYHBRC-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 161414405) is naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is CC(CC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NC(C(=O)Oc1cccc2ccccc12)C(C)C.

What is the InChIKey of naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is VVWSYOOEWYHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O7/c1-25(2)38(41(49)52-37-21-11-14-28-13-5-6-15-29(28)37)44-39(47)35-20-12-22-45(35)40(48)26(3)23-36(46)27(4)43-42(50)51-24-34-32-18-9-7-16-30(32)31-17-8-10-19-33(31)34/h5-11,13-19,21,25-27,34-35,38H,12,20,22-24H2,1-4H3,(H,43,50)(H,44,47).

What are the key properties of naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 703.84 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 161414405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).