1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide

C66H88N10O8 — CID 118507516

About 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide (PubChem CID 118507516) has the molecular formula C66H88N10O8 and a molecular weight of 1149.49 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
• PubChem CID: 118507516
• Molecular Formula: C66H88N10O8
• Molecular Weight: 1149.49 g/mol
• Exact Mass: 1148.68
• IUPAC Name: 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide
• SMILES: CCNC(C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)C(C)C
• InChI: InChI=1S/C66H88N10O8/c1-12-68-54(38(2)3)62(82)74-56(66(8,9)10)63(83)75-36-45-33-46(32-31-44(45)34-52(75)60(80)71-50-25-17-21-40-19-13-15-23-48(40)50)69-58(78)42-27-29-43(30-28-42)59(79)70-47-35-53(61(81)72-51-26-18-22-41-20-14-16-24-49(41)51)76(37-47)64(84)55(65(5,6)7)73-57(77)39(4)67-11/h13-16,19-20,23-24,27-33,38-39,47,50-56,67-68H,12,17-18,21-22,25-26,34-37H2,1-11H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,82)/t39-,47-,50+,51+,52-,53-,54?,55?,56+/m0/s1
• InChIKey: YNRMEYBKGZVJQF-RWWDAWOHSA-N
• XLogP: 6.58
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.49
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide (CID 118507516) is 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide is CCNC(C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)C(C)C.

What is the InChIKey of 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

The InChIKey is YNRMEYBKGZVJQF-RWWDAWOHSA-N. The full InChI is InChI=1S/C66H88N10O8/c1-12-68-54(38(2)3)62(82)74-56(66(8,9)10)63(83)75-36-45-33-46(32-31-44(45)34-52(75)60(80)71-50-25-17-21-40-19-13-15-23-48(40)50)69-58(78)42-27-29-43(30-28-42)59(79)70-47-35-53(61(81)72-51-26-18-22-41-20-14-16-24-49(41)51)76(37-47)64(84)55(65(5,6)7)73-57(77)39(4)67-11/h13-16,19-20,23-24,27-33,38-39,47,50-56,67-68H,12,17-18,21-22,25-26,34-37H2,1-11H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,82)/t39-,47-,50+,51+,52-,53-,54?,55?,56+/m0/s1.

What are the key properties of 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide?

1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide has a molecular weight of 1149.49 g/mol, XLogP of 6.58, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S)-2-[(2S)-2-[[2-(ethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 118507516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).