2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide

C56H78N12O8 — CID 58384321

About 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide

2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide (PubChem CID 58384321) has the molecular formula C56H78N12O8 and a molecular weight of 1047.32 g/mol. Its IUPAC name is 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide
• PubChem CID: 58384321
• Molecular Formula: C56H78N12O8
• Molecular Weight: 1047.32 g/mol
• Exact Mass: 1046.61
• IUPAC Name: 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cn2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C56H78N12O8/c1-31(57-9)47(69)65-45(55(3,4)5)53(75)67-29-35(25-43(67)51(73)63-39-23-15-19-33-17-11-13-21-37(33)39)61-49(71)41-27-60-42(28-59-41)50(72)62-36-26-44(52(74)64-40-24-16-20-34-18-12-14-22-38(34)40)68(30-36)54(76)46(56(6,7)8)66-48(70)32(2)58-10/h11-14,17-18,21-22,27-28,31-32,35-36,39-40,43-46,57-58H,15-16,19-20,23-26,29-30H2,1-10H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,69)(H,66,70)/t31-,32-,35-,36-,39+,40+,43-,44-,45+,46+/m0/s1
• InChIKey: GJERHGUNLHQXJI-QMFCYTHASA-N
• XLogP: 2.54
• TPSA: 265.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.32
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide?

The IUPAC name of 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide (CID 58384321) is 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide?

The canonical SMILES for 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cn2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide?

The InChIKey is GJERHGUNLHQXJI-QMFCYTHASA-N. The full InChI is InChI=1S/C56H78N12O8/c1-31(57-9)47(69)65-45(55(3,4)5)53(75)67-29-35(25-43(67)51(73)63-39-23-15-19-33-17-11-13-21-37(33)39)61-49(71)41-27-60-42(28-59-41)50(72)62-36-26-44(52(74)64-40-24-16-20-34-18-12-14-22-38(34)40)68(30-36)54(76)46(56(6,7)8)66-48(70)32(2)58-10/h11-14,17-18,21-22,27-28,31-32,35-36,39-40,43-46,57-58H,15-16,19-20,23-26,29-30H2,1-10H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,69)(H,66,70)/t31-,32-,35-,36-,39+,40+,43-,44-,45+,46+/m0/s1.

What are the key properties of 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide?

2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide has a molecular weight of 1047.32 g/mol, XLogP of 2.54, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 58384321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).