2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide

C61H81N7O8 — CID 143916495

About 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide

2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (PubChem CID 143916495) has the molecular formula C61H81N7O8 and a molecular weight of 1040.36 g/mol. Its IUPAC name is 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
• PubChem CID: 143916495
• Molecular Formula: C61H81N7O8
• Molecular Weight: 1040.36 g/mol
• Exact Mass: 1039.61
• IUPAC Name: 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
• SMILES: CCC(=O)N[C@H](C(=O)N1CCC(C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCOCC3)ccc2c1)C1CCOCC1
• InChI: InChI=1S/C61H81N7O8/c1-6-54(69)63-55(46-25-33-75-34-26-46)60(73)67-31-21-41(2)52(67)39-65(29-23-44-13-9-7-10-14-44)58(71)50-19-17-49-38-51(20-18-48(49)37-50)59(72)66(30-24-45-15-11-8-12-16-45)40-53-42(3)22-32-68(53)61(74)56(47-27-35-76-36-28-47)64-57(70)43(4)62-5/h7-20,37-38,41-43,46-47,52-53,55-56,62H,6,21-36,39-40H2,1-5H3,(H,63,69)(H,64,70)/t41?,42-,43-,52+,53+,55-,56-/m0/s1
• InChIKey: UXXLAJXYQOLSQH-DNHQTNPMSA-N
• XLogP: 6.52
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.36
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

The IUPAC name of 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide (CID 143916495) is 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

The canonical SMILES for 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is CCC(=O)N[C@H](C(=O)N1CCC(C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCOCC3)ccc2c1)C1CCOCC1.

What is the InChIKey of 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

The InChIKey is UXXLAJXYQOLSQH-DNHQTNPMSA-N. The full InChI is InChI=1S/C61H81N7O8/c1-6-54(69)63-55(46-25-33-75-34-26-46)60(73)67-31-21-41(2)52(67)39-65(29-23-44-13-9-7-10-14-44)58(71)50-19-17-49-38-51(20-18-48(49)37-50)59(72)66(30-24-45-15-11-8-12-16-45)40-53-42(3)22-32-68(53)61(74)56(47-27-35-76-36-28-47)64-57(70)43(4)62-5/h7-20,37-38,41-43,46-47,52-53,55-56,62H,6,21-36,39-40H2,1-5H3,(H,63,69)(H,64,70)/t41?,42-,43-,52+,53+,55-,56-/m0/s1.

What are the key properties of 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide?

2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide has a molecular weight of 1040.36 g/mol, XLogP of 6.52, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-6-N-[[(2S)-3-methyl-1-[(2S)-2-(oxan-4-yl)-2-(propanoylamino)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 143916495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).