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

C54H66N12O8 — CID 53233262

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

5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide (PubChem CID 53233262) has the molecular formula C54H66N12O8 and a molecular weight of 1011.20 g/mol. Its IUPAC name is 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide
• PubChem CID: 53233262
• Molecular Formula: C54H66N12O8
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.51
• IUPAC Name: 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide
• SMILES: C#CC[C@@H](NC(=O)[C@H](C)NC)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](CC#C)NC(=O)[C@H](C)NC)C3)cn2)CC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C54H66N12O8/c1-7-15-41(63-47(67)31(3)55-5)53(73)65-29-35(25-45(65)51(71)61-39-23-13-19-33-17-9-11-21-37(33)39)59-49(69)43-27-58-44(28-57-43)50(70)60-36-26-46(52(72)62-40-24-14-20-34-18-10-12-22-38(34)40)66(30-36)54(74)42(16-8-2)64-48(68)32(4)56-6/h1-2,9-12,17-18,21-22,27-28,31-32,35-36,39-42,45-46,55-56H,13-16,19-20,23-26,29-30H2,3-6H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t31-,32-,35-,36-,39+,40+,41+,42+,45-,46?/m0/s1
• InChIKey: HCVGMOALGIZWKH-GQDIEACCSA-N
• XLogP: 0.49
• TPSA: 265.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide (CID 53233262) is 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide.

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

The canonical SMILES for 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide is C#CC[C@@H](NC(=O)[C@H](C)NC)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](CC#C)NC(=O)[C@H](C)NC)C3)cn2)CC1C(=O)N[C@@H]1CCCc2ccccc21.

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

The InChIKey is HCVGMOALGIZWKH-GQDIEACCSA-N. The full InChI is InChI=1S/C54H66N12O8/c1-7-15-41(63-47(67)31(3)55-5)53(73)65-29-35(25-45(65)51(71)61-39-23-13-19-33-17-9-11-21-37(33)39)59-49(69)43-27-58-44(28-57-43)50(70)60-36-26-46(52(72)62-40-24-14-20-34-18-10-12-22-38(34)40)66(30-36)54(74)42(16-8-2)64-48(68)32(4)56-6/h1-2,9-12,17-18,21-22,27-28,31-32,35-36,39-42,45-46,55-56H,13-16,19-20,23-26,29-30H2,3-6H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t31-,32-,35-,36-,39+,40+,41+,42+,45-,46?/m0/s1.

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

5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide has a molecular weight of 1011.20 g/mol, XLogP of 0.49, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 53233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).