1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide

C68H87N7O7 — CID 158347434

About 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 158347434) has the molecular formula C68H87N7O7 and a molecular weight of 1114.49 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 158347434
• Molecular Formula: C68H87N7O7
• Molecular Weight: 1114.49 g/mol
• Exact Mass: 1113.67
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(C(=O)c1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)[C@H](C)Cc1ccc2ccccc2c1)C(C)(C)C
• InChI: InChI=1S/C68H87N7O7/c1-12-42(2)61(77)72-60(68(8,9)10)66(82)74-39-52-24-16-15-23-51(52)36-54(74)41-73(43(3)34-45-28-29-46-20-13-14-22-50(46)35-45)64(80)49-32-30-48(31-33-49)62(78)70-53-37-58(63(79)71-57-27-19-25-47-21-17-18-26-55(47)57)75(40-53)65(81)56(67(5,6)7)38-59(76)44(4)69-11/h13-18,20-24,26,28-33,35,42-44,53-54,56-58,60,69H,12,19,25,27,34,36-41H2,1-11H3,(H,70,78)(H,71,79)(H,72,77)/t42-,43-,44+,53+,54+,56-,57-,58+,60-/m1/s1
• InChIKey: GRXDEYPBOQCWAB-ACDCOGOTSA-N
• XLogP: 9.57
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.49
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide (CID 158347434) is 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(C(=O)c1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)[C@H](C)Cc1ccc2ccccc2c1)C(C)(C)C.

What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is GRXDEYPBOQCWAB-ACDCOGOTSA-N. The full InChI is InChI=1S/C68H87N7O7/c1-12-42(2)61(77)72-60(68(8,9)10)66(82)74-39-52-24-16-15-23-51(52)36-54(74)41-73(43(3)34-45-28-29-46-20-13-14-22-50(46)35-45)64(80)49-32-30-48(31-33-49)62(78)70-53-37-58(63(79)71-57-27-19-25-47-21-17-18-26-55(47)57)75(40-53)65(81)56(67(5,6)7)38-59(76)44(4)69-11/h13-18,20-24,26,28-33,35,42-44,53-54,56-58,60,69H,12,19,25,27,34,36-41H2,1-11H3,(H,70,78)(H,71,79)(H,72,77)/t42-,43-,44+,53+,54+,56-,57-,58+,60-/m1/s1.

What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide?

1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 1114.49 g/mol, XLogP of 9.57, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 158347434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).