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

C62H82N10O8 — CID 143889066

About 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143889066) has the molecular formula C62H82N10O8 and a molecular weight of 1095.40 g/mol. Its IUPAC name is 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143889066
• Molecular Formula: C62H82N10O8
• Molecular Weight: 1095.40 g/mol
• Exact Mass: 1094.63
• IUPAC Name: 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1=CCCCC1
• InChI: InChI=1S/C62H82N10O8/c1-37(63-3)55(73)69-53(41-19-7-5-8-20-41)61(79)71-35-45(33-51(71)59(77)67-49-27-15-23-39-17-11-13-25-47(39)49)65-57(75)43-29-31-44(32-30-43)58(76)66-46-34-52(60(78)68-50-28-16-24-40-18-12-14-26-48(40)50)72(36-46)62(80)54(42-21-9-6-10-22-42)70-56(74)38(2)64-4/h11-14,17-19,25-26,29-32,37-38,42,45-46,49-54,63-64H,5-10,15-16,20-24,27-28,33-36H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,73)(H,70,74)/t37-,38-,45-,46-,49+,50+,51-,52-,53-,54-/m0/s1
• InChIKey: JKMMNUQWPQJZLU-UINLLMQCSA-N
• XLogP: 4.74
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.40
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143889066) is 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is JKMMNUQWPQJZLU-UINLLMQCSA-N. The full InChI is InChI=1S/C62H82N10O8/c1-37(63-3)55(73)69-53(41-19-7-5-8-20-41)61(79)71-35-45(33-51(71)59(77)67-49-27-15-23-39-17-11-13-25-47(39)49)65-57(75)43-29-31-44(32-30-43)58(76)66-46-34-52(60(78)68-50-28-16-24-40-18-12-14-26-48(40)50)72(36-46)62(80)54(42-21-9-6-10-22-42)70-56(74)38(2)64-4/h11-14,17-19,25-26,29-32,37-38,42,45-46,49-54,63-64H,5-10,15-16,20-24,27-28,33-36H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,73)(H,70,74)/t37-,38-,45-,46-,49+,50+,51-,52-,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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1095.40 g/mol, XLogP of 4.74, 18 rotatable bonds, 8 hydrogen bond donors, and 10 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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143889066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).