1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C62H88N10O8 — CID 58384293

About 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 58384293) has the molecular formula C62H88N10O8 and a molecular weight of 1101.45 g/mol. Its IUPAC name is 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 58384293
• Molecular Formula: C62H88N10O8
• Molecular Weight: 1101.45 g/mol
• Exact Mass: 1100.68
• IUPAC Name: 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CCC1(NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(C(=O)N[C@H]4C[C@@H](C(=O)NC5(CC)CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)c3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCCc2ccccc21
• InChI: InChI=1S/C62H88N10O8/c1-13-61(30-20-26-39-22-15-17-28-45(39)61)69-55(77)47-33-43(35-71(47)57(79)49(59(5,6)7)67-51(73)37(3)63-11)65-53(75)41-24-19-25-42(32-41)54(76)66-44-34-48(56(78)70-62(14-2)31-21-27-40-23-16-18-29-46(40)62)72(36-44)58(80)50(60(8,9)10)68-52(74)38(4)64-12/h15-19,22-25,28-29,32,37-38,43-44,47-50,63-64H,13-14,20-21,26-27,30-31,33-36H2,1-12H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)(H,69,77)(H,70,78)/t37-,38-,43-,44-,47-,48-,49+,50+,61?,62?/m0/s1
• InChIKey: YLNLSDFCKODSFK-SDUFNNNASA-N
• XLogP: 4.88
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.45
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 58384293) is 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CCC1(NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(C(=O)N[C@H]4C[C@@H](C(=O)NC5(CC)CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)c3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCCc2ccccc21.

What is the InChIKey of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The InChIKey is YLNLSDFCKODSFK-SDUFNNNASA-N. The full InChI is InChI=1S/C62H88N10O8/c1-13-61(30-20-26-39-22-15-17-28-45(39)61)69-55(77)47-33-43(35-71(47)57(79)49(59(5,6)7)67-51(73)37(3)63-11)65-53(75)41-24-19-25-42(32-41)54(76)66-44-34-48(56(78)70-62(14-2)31-21-27-40-23-16-18-29-46(40)62)72(36-44)58(80)50(60(8,9)10)68-52(74)38(4)64-12/h15-19,22-25,28-29,32,37-38,43-44,47-50,63-64H,13-14,20-21,26-27,30-31,33-36H2,1-12H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)(H,69,77)(H,70,78)/t37-,38-,43-,44-,47-,48-,49+,50+,61?,62?/m0/s1.

What are the key properties of 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1101.45 g/mol, XLogP of 4.88, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58384293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).