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

C62H87Cl2N11O8 — CID 53232484

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

5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 53232484) has the molecular formula C62H87Cl2N11O8 and a molecular weight of 1185.35 g/mol. Its IUPAC name is 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• PubChem CID: 53232484
• Molecular Formula: C62H87Cl2N11O8
• Molecular Weight: 1185.35 g/mol
• Exact Mass: 1183.61
• IUPAC Name: 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(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)c2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.Cl.Cl
• InChI: InChI=1S/C62H85N11O8.2ClH/c1-36(64-3)55(74)70-53(40-19-7-5-8-20-40)61(80)72-34-45(32-51(72)59(78)68-49-27-15-23-38-17-11-13-25-47(38)49)66-57(76)42-29-43(31-44(63)30-42)58(77)67-46-33-52(60(79)69-50-28-16-24-39-18-12-14-26-48(39)50)73(35-46)62(81)54(41-21-9-6-10-22-41)71-56(75)37(2)65-4;;/h11-14,17-18,25-26,29-31,36-37,40-41,45-46,49-54,64-65H,5-10,15-16,19-24,27-28,32-35,63H2,1-4H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75);2*1H/t36-,37-,45-,46-,49+,50+,51-,52?,53+,54+;;/m0../s1
• InChIKey: VSKWUXLSROHVIX-WFAGDXFSSA-N
• XLogP: 5.24
• TPSA: 265.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.35
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (CID 53232484) is 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

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

The canonical SMILES for 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(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)c2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.Cl.Cl.

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

The InChIKey is VSKWUXLSROHVIX-WFAGDXFSSA-N. The full InChI is InChI=1S/C62H85N11O8.2ClH/c1-36(64-3)55(74)70-53(40-19-7-5-8-20-40)61(80)72-34-45(32-51(72)59(78)68-49-27-15-23-38-17-11-13-25-47(38)49)66-57(76)42-29-43(31-44(63)30-42)58(77)67-46-33-52(60(79)69-50-28-16-24-39-18-12-14-26-48(39)50)73(35-46)62(81)54(41-21-9-6-10-22-41)71-56(75)37(2)65-4;;/h11-14,17-18,25-26,29-31,36-37,40-41,45-46,49-54,64-65H,5-10,15-16,19-24,27-28,32-35,63H2,1-4H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75);2*1H/t36-,37-,45-,46-,49+,50+,51-,52?,53+,54+;;/m0../s1.

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

5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 1185.35 g/mol, XLogP of 5.24, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-N-[(3S)-1-[(2R)-2-cyclohexyl-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-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 53232484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).