1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide

C45H55ClN6O4S — CID 163985211

About 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide

1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide (PubChem CID 163985211) has the molecular formula C45H55ClN6O4S and a molecular weight of 811.49 g/mol. Its IUPAC name is 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide
• PubChem CID: 163985211
• Molecular Formula: C45H55ClN6O4S
• Molecular Weight: 811.49 g/mol
• Exact Mass: 810.37
• IUPAC Name: 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C(=O)NCCCCCCCCCNC(=O)C[C@H](N)c4ccc(-c5scnc5C)cc4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C45H55ClN6O4S/c1-29-39(57-28-51-29)31-16-14-30(15-17-31)36(47)27-38(53)49-24-12-10-8-7-9-11-13-25-50-40(54)32-18-20-33(21-19-32)41(55)52-42-44(2,3)43(45(42,4)5)56-34-22-23-37(48-6)35(46)26-34/h14-23,26,28,36,42-43H,7-13,24-25,27,47H2,1-5H3,(H,49,53)(H,50,54)(H,52,55)/t36-,42?,43?/m0/s1
• InChIKey: YGVDTRDSQPHEHV-PJXMSJPKSA-N
• XLogP: 9.60
• TPSA: 139.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.49
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide (CID 163985211) is 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C(=O)NCCCCCCCCCNC(=O)C[C@H](N)c4ccc(-c5scnc5C)cc4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide?

The InChIKey is YGVDTRDSQPHEHV-PJXMSJPKSA-N. The full InChI is InChI=1S/C45H55ClN6O4S/c1-29-39(57-28-51-29)31-16-14-30(15-17-31)36(47)27-38(53)49-24-12-10-8-7-9-11-13-25-50-40(54)32-18-20-33(21-19-32)41(55)52-42-44(2,3)43(45(42,4)5)56-34-22-23-37(48-6)35(46)26-34/h14-23,26,28,36,42-43H,7-13,24-25,27,47H2,1-5H3,(H,49,53)(H,50,54)(H,52,55)/t36-,42?,43?/m0/s1.

What are the key properties of 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide?

1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide has a molecular weight of 811.49 g/mol, XLogP of 9.60, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 163985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).