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

C59H83Cl2N9O8 — CID 161219997

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

1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 161219997) has the molecular formula C59H83Cl2N9O8 and a molecular weight of 1117.27 g/mol. Its IUPAC name is 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• PubChem CID: 161219997
• Molecular Formula: C59H83Cl2N9O8
• Molecular Weight: 1117.27 g/mol
• Exact Mass: 1115.57
• IUPAC Name: 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)NC(C(=O)C1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C59H81N9O8.2ClH/c1-33(60-9)51(70)66-49(58(3,4)5)48(69)43-29-39(30-44(43)55(74)64-45-26-16-20-35-18-11-13-24-41(35)45)62-53(72)37-22-15-23-38(28-37)54(73)63-40-31-47(56(75)65-46-27-17-21-36-19-12-14-25-42(36)46)68(32-40)57(76)50(59(6,7)8)67-52(71)34(2)61-10;;/h11-15,18-19,22-25,28,33-34,39-40,43-47,49-50,60-61H,16-17,20-21,26-27,29-32H2,1-10H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,70)(H,67,71);2*1H/t33-,34-,39+,40-,43?,44?,45+,46+,47?,49?,50+;;/m0../s1
• InChIKey: ZJFZVXQOFQQCLD-HBPJJUEMSA-N
• XLogP: 5.59
• TPSA: 236.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.27
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (CID 161219997) is 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

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

The canonical SMILES for 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)NC(C(=O)C1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.

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

The InChIKey is ZJFZVXQOFQQCLD-HBPJJUEMSA-N. The full InChI is InChI=1S/C59H81N9O8.2ClH/c1-33(60-9)51(70)66-49(58(3,4)5)48(69)43-29-39(30-44(43)55(74)64-45-26-16-20-35-18-11-13-24-41(35)45)62-53(72)37-22-15-23-38(28-37)54(73)63-40-31-47(56(75)65-46-27-17-21-36-19-12-14-25-42(36)46)68(32-40)57(76)50(59(6,7)8)67-52(71)34(2)61-10;;/h11-15,18-19,22-25,28,33-34,39-40,43-47,49-50,60-61H,16-17,20-21,26-27,29-32H2,1-10H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,70)(H,67,71);2*1H/t33-,34-,39+,40-,43?,44?,45+,46+,47?,49?,50+;;/m0../s1.

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

1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 1117.27 g/mol, XLogP of 5.59, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 161219997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).