4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C62H78N14O8 — CID 147804016

About 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 147804016) has the molecular formula C62H78N14O8 and a molecular weight of 1147.40 g/mol. Its IUPAC name is 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 147804016
• Molecular Formula: C62H78N14O8
• Molecular Weight: 1147.40 g/mol
• Exact Mass: 1146.61
• IUPAC Name: 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)Nc4cc(C)nn4-c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1=CCCCC1
• InChI: InChI=1S/C62H78N14O8/c1-37-31-51(75(71-37)47-23-15-9-16-24-47)67-59(81)49-33-45(35-73(49)61(83)53(41-19-11-7-12-20-41)69-55(77)39(3)63-5)65-57(79)43-27-29-44(30-28-43)58(80)66-46-34-50(60(82)68-52-32-38(2)72-76(52)48-25-17-10-18-26-48)74(36-46)62(84)54(42-21-13-8-14-22-42)70-56(78)40(4)64-6/h9-10,15-19,23-32,39-40,42,45-46,49-50,53-54,63-64H,7-8,11-14,20-22,33-36H2,1-6H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,77)(H,70,78)/t39-,40-,45-,46-,49-,50-,53-,54-/m0/s1
• InChIKey: HMBIXLMKTCORDP-SBIRBNQXSA-N
• XLogP: 4.62
• TPSA: 274.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.40
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 147804016) is 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)Nc4cc(C)nn4-c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1=CCCCC1.

What is the InChIKey of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is HMBIXLMKTCORDP-SBIRBNQXSA-N. The full InChI is InChI=1S/C62H78N14O8/c1-37-31-51(75(71-37)47-23-15-9-16-24-47)67-59(81)49-33-45(35-73(49)61(83)53(41-19-11-7-12-20-41)69-55(77)39(3)63-5)65-57(79)43-27-29-44(30-28-43)58(80)66-46-34-50(60(82)68-52-32-38(2)72-76(52)48-25-17-10-18-26-48)74(36-46)62(84)54(42-21-13-8-14-22-42)70-56(78)40(4)64-6/h9-10,15-19,23-32,39-40,42,45-46,49-50,53-54,63-64H,7-8,11-14,20-22,33-36H2,1-6H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,77)(H,70,78)/t39-,40-,45-,46-,49-,50-,53-,54-/m0/s1.

What are the key properties of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1147.40 g/mol, XLogP of 4.62, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(5-methyl-2-phenylpyrazol-3-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 147804016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).