1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C68H76N10O6S2 — CID 143936238

About 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143936238) has the molecular formula C68H76N10O6S2 and a molecular weight of 1193.55 g/mol. Its IUPAC name is 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143936238
• Molecular Formula: C68H76N10O6S2
• Molecular Weight: 1193.55 g/mol
• Exact Mass: 1192.54
• IUPAC Name: 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccc(-c6ccccc6)cc5)cs4)N(C(=O)C(NC(=O)CNC)C4CCCCC4)C3)cc2)CC1c1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1CCCCC1
• InChI: InChI=1S/C68H76N10O6S2/c1-69-37-59(79)75-61(49-19-11-5-12-20-49)67(83)77-39-53(35-57(77)65-73-55(41-85-65)47-27-23-45(24-28-47)43-15-7-3-8-16-43)71-63(81)51-31-33-52(34-32-51)64(82)72-54-36-58(78(40-54)68(84)62(76-60(80)38-70-2)50-21-13-6-14-22-50)66-74-56(42-86-66)48-29-25-46(26-30-48)44-17-9-4-10-18-44/h3-4,7-10,15-18,23-34,41-42,49-50,53-54,57-58,61-62,69-70H,5-6,11-14,19-22,35-40H2,1-2H3,(H,71,81)(H,72,82)(H,75,79)(H,76,80)
• InChIKey: PLYVOUXQOASPAX-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 206.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.55
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143936238) is 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccc(-c6ccccc6)cc5)cs4)N(C(=O)C(NC(=O)CNC)C4CCCCC4)C3)cc2)CC1c1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1CCCCC1.

What is the InChIKey of 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is PLYVOUXQOASPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76N10O6S2/c1-69-37-59(79)75-61(49-19-11-5-12-20-49)67(83)77-39-53(35-57(77)65-73-55(41-85-65)47-27-23-45(24-28-47)43-15-7-3-8-16-43)71-63(81)51-31-33-52(34-32-51)64(82)72-54-36-58(78(40-54)68(84)62(76-60(80)38-70-2)50-21-13-6-14-22-50)66-74-56(42-86-66)48-29-25-46(26-30-48)44-17-9-4-10-18-44/h3-4,7-10,15-18,23-34,41-42,49-50,53-54,57-58,61-62,69-70H,5-6,11-14,19-22,35-40H2,1-2H3,(H,71,81)(H,72,82)(H,75,79)(H,76,80).

What are the key properties of 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1193.55 g/mol, XLogP of 9.98, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143936238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).