1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide

C55H86N10O7 — CID 123645268

About 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide

1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide (PubChem CID 123645268) has the molecular formula C55H86N10O7 and a molecular weight of 999.36 g/mol. Its IUPAC name is 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide
• PubChem CID: 123645268
• Molecular Formula: C55H86N10O7
• Molecular Weight: 999.36 g/mol
• Exact Mass: 998.67
• IUPAC Name: 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)NCCCC[C@H](NC(=O)C(NC(C)[C@H](C)NC)C(C)(C)C)C(=O)N3CCCCC3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C55H86N10O7/c1-34(56-10)35(2)59-45(54(4,5)6)51(70)62-43(52(71)64-29-17-12-18-30-64)26-15-16-28-58-48(67)38-23-19-24-39(31-38)49(68)60-40-32-44(50(69)61-42-27-20-22-37-21-13-14-25-41(37)42)65(33-40)53(72)46(55(7,8)9)63-47(66)36(3)57-11/h13-14,19,21,23-25,31,34-36,40,42-46,56-57,59H,12,15-18,20,22,26-30,32-33H2,1-11H3,(H,58,67)(H,60,68)(H,61,69)(H,62,70)(H,63,66)/t34-,35?,36-,40-,42+,43-,44-,45?,46?/m0/s1
• InChIKey: VJKVXXZKXZGDAD-QZHAZKFCSA-N
• XLogP: 4.12
• TPSA: 222.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.36
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide (CID 123645268) is 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)NCCCC[C@H](NC(=O)C(NC(C)[C@H](C)NC)C(C)(C)C)C(=O)N3CCCCC3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide?

The InChIKey is VJKVXXZKXZGDAD-QZHAZKFCSA-N. The full InChI is InChI=1S/C55H86N10O7/c1-34(56-10)35(2)59-45(54(4,5)6)51(70)62-43(52(71)64-29-17-12-18-30-64)26-15-16-28-58-48(67)38-23-19-24-39(31-38)49(68)60-40-32-44(50(69)61-42-27-20-22-37-21-13-14-25-41(37)42)65(33-40)53(72)46(55(7,8)9)63-47(66)36(3)57-11/h13-14,19,21,23-25,31,34-36,40,42-46,56-57,59H,12,15-18,20,22,26-30,32-33H2,1-11H3,(H,58,67)(H,60,68)(H,61,69)(H,62,70)(H,63,66)/t34-,35?,36-,40-,42+,43-,44-,45?,46?/m0/s1.

What are the key properties of 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide?

1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide has a molecular weight of 999.36 g/mol, XLogP of 4.12, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(5S)-5-[[3,3-dimethyl-2-[[(3S)-3-(methylamino)butan-2-yl]amino]butanoyl]amino]-6-oxo-6-piperidin-1-ylhexyl]-3-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]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123645268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).