N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide

C37H49N7O4 — CID 145338906

About N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide

N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide (PubChem CID 145338906) has the molecular formula C37H49N7O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
• PubChem CID: 145338906
• Molecular Formula: C37H49N7O4
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.38
• IUPAC Name: N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
• SMILES: [H]/N=C(\[C@@H]1CCCN1C(C)C)n1cc(OC2CCC(NC(=O)Nc3cc(C(C)(C)C)cc(NC(C)=O)c3OC)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C37H49N7O4/c1-22(2)43-18-10-13-31(43)35(39)44-21-25(14-17-33(44)38)48-32-16-15-28(26-11-8-9-12-27(26)32)41-36(46)42-30-20-24(37(4,5)6)19-29(34(30)47-7)40-23(3)45/h8-9,11-12,14,17,19-22,28,31-32,38-39H,10,13,15-16,18H2,1-7H3,(H,40,45)(H2,41,42,46)/b38-33+,39-35+/t28?,31-,32?/m0/s1
• InChIKey: PZOLZQCQZXMIBW-YHECHPGMSA-N
• XLogP: 6.71
• TPSA: 144.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide (CID 145338906) is N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide is [H]/N=C(\[C@@H]1CCCN1C(C)C)n1cc(OC2CCC(NC(=O)Nc3cc(C(C)(C)C)cc(NC(C)=O)c3OC)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?

The InChIKey is PZOLZQCQZXMIBW-YHECHPGMSA-N. The full InChI is InChI=1S/C37H49N7O4/c1-22(2)43-18-10-13-31(43)35(39)44-21-25(14-17-33(44)38)48-32-16-15-28(26-11-8-9-12-27(26)32)41-36(46)42-30-20-24(37(4,5)6)19-29(34(30)47-7)40-23(3)45/h8-9,11-12,14,17,19-22,28,31-32,38-39H,10,13,15-16,18H2,1-7H3,(H,40,45)(H2,41,42,46)/b38-33+,39-35+/t28?,31-,32?/m0/s1.

What are the key properties of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?

N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide has a molecular weight of 655.84 g/mol, XLogP of 6.71, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-propan-2-ylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 145338906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).