2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide

C60H81N7O5 — CID 143916464

About 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide

2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (PubChem CID 143916464) has the molecular formula C60H81N7O5 and a molecular weight of 980.35 g/mol. Its IUPAC name is 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
• PubChem CID: 143916464
• Molecular Formula: C60H81N7O5
• Molecular Weight: 980.35 g/mol
• Exact Mass: 979.63
• IUPAC Name: 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
• SMILES: CNCC(=O)NC(C(=O)N1CC[C@H](C)C1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)CC3[C@@H](C)CCN3C(=O)C(NC)C3CCCCC3)ccc2c1)C1CCCCC1
• InChI: InChI=1S/C60H81N7O5/c1-42-29-35-66(59(71)55(62-4)46-21-13-7-14-22-46)52(42)40-64(33-31-44-17-9-5-10-18-44)57(69)50-27-25-49-38-51(28-26-48(49)37-50)58(70)65(34-32-45-19-11-6-12-20-45)41-53-43(2)30-36-67(53)60(72)56(63-54(68)39-61-3)47-23-15-8-16-24-47/h5-6,9-12,17-20,25-28,37-38,42-43,46-47,52-53,55-56,61-62H,7-8,13-16,21-24,29-36,39-41H2,1-4H3,(H,63,68)/t42-,43-,52?,53?,55?,56?/m0/s1
• InChIKey: ARPVMVWDHBJXQS-GVGQRPETSA-N
• XLogP: 8.14
• TPSA: 134.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.35
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

The IUPAC name of 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (CID 143916464) is 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

The canonical SMILES for 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is CNCC(=O)NC(C(=O)N1CC[C@H](C)C1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)CC3[C@@H](C)CCN3C(=O)C(NC)C3CCCCC3)ccc2c1)C1CCCCC1.

What is the InChIKey of 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

The InChIKey is ARPVMVWDHBJXQS-GVGQRPETSA-N. The full InChI is InChI=1S/C60H81N7O5/c1-42-29-35-66(59(71)55(62-4)46-21-13-7-14-22-46)52(42)40-64(33-31-44-17-9-5-10-18-44)57(69)50-27-25-49-38-51(28-26-48(49)37-50)58(70)65(34-32-45-19-11-6-12-20-45)41-53-43(2)30-36-67(53)60(72)56(63-54(68)39-61-3)47-23-15-8-16-24-47/h5-6,9-12,17-20,25-28,37-38,42-43,46-47,52-53,55-56,61-62H,7-8,13-16,21-24,29-36,39-41H2,1-4H3,(H,63,68)/t42-,43-,52?,53?,55?,56?/m0/s1.

What are the key properties of 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide has a molecular weight of 980.35 g/mol, XLogP of 8.14, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[(3S)-1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl]-6-N-[[(3S)-1-[2-cyclohexyl-2-(methylamino)acetyl]-3-methylpyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 143916464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).