1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide

C48H62N8O6 — CID 59464422

About 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide (PubChem CID 59464422) has the molecular formula C48H62N8O6 and a molecular weight of 847.07 g/mol. Its IUPAC name is 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
• PubChem CID: 59464422
• Molecular Formula: C48H62N8O6
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.48
• IUPAC Name: 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
• SMILES: N[C@@H](CCCNC(=O)c1ccc(C(=O)NCCC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C48H62N8O6/c49-37(47(61)55-29-9-21-41(55)45(59)53-39-19-5-13-31-11-1-3-15-35(31)39)17-7-27-51-43(57)33-23-25-34(26-24-33)44(58)52-28-8-18-38(50)48(62)56-30-10-22-42(56)46(60)54-40-20-6-14-32-12-2-4-16-36(32)40/h1-4,11-12,15-16,23-26,37-42H,5-10,13-14,17-22,27-30,49-50H2,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/t37-,38-,39+,40+,41-,42-/m0/s1
• InChIKey: LZOJBAMYIIZHBS-MRKFQJFNSA-N
• XLogP: 3.73
• TPSA: 209.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide (CID 59464422) is 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide is N[C@@H](CCCNC(=O)c1ccc(C(=O)NCCC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

The InChIKey is LZOJBAMYIIZHBS-MRKFQJFNSA-N. The full InChI is InChI=1S/C48H62N8O6/c49-37(47(61)55-29-9-21-41(55)45(59)53-39-19-5-13-31-11-1-3-15-35(31)39)17-7-27-51-43(57)33-23-25-34(26-24-33)44(58)52-28-8-18-38(50)48(62)56-30-10-22-42(56)46(60)54-40-20-6-14-32-12-2-4-16-36(32)40/h1-4,11-12,15-16,23-26,37-42H,5-10,13-14,17-22,27-30,49-50H2,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/t37-,38-,39+,40+,41-,42-/m0/s1.

What are the key properties of 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide has a molecular weight of 847.07 g/mol, XLogP of 3.73, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[(4S)-4-amino-5-oxo-5-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 59464422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).