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

C55H70N12O7 — CID 123874494

About 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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 123874494) has the molecular formula C55H70N12O7 and a molecular weight of 1011.24 g/mol. Its IUPAC name is 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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: 123874494
• Molecular Formula: C55H70N12O7
• Molecular Weight: 1011.24 g/mol
• Exact Mass: 1010.55
• IUPAC Name: 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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)N1CC(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(C)[C@H](C)NC)C3)cn2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C55H70N12O7/c1-8-16-43(60-33(4)32(3)56-6)54(73)66-30-37(26-47(66)52(71)63-41-24-14-20-35-18-10-12-22-39(35)41)61-50(69)45-28-59-46(29-58-45)51(70)62-38-27-48(53(72)64-42-25-15-21-36-19-11-13-23-40(36)42)67(31-38)55(74)44(17-9-2)65-49(68)34(5)57-7/h1-2,10-13,18-19,22-23,28-29,32-34,37-38,41-44,47-48,56-57,60H,14-17,20-21,24-27,30-31H2,3-7H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,65,68)/t32-,33?,34-,37-,38?,41+,42+,43-,44-,47-,48-/m0/s1
• InChIKey: OWTCNVXXUBPFDV-REFWZWITSA-N
• XLogP: 1.36
• TPSA: 247.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.24
LogP ≤ 5	1.36
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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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 123874494) is 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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)N1CC(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(C)[C@H](C)NC)C3)cn2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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 OWTCNVXXUBPFDV-REFWZWITSA-N. The full InChI is InChI=1S/C55H70N12O7/c1-8-16-43(60-33(4)32(3)56-6)54(73)66-30-37(26-47(66)52(71)63-41-24-14-20-35-18-10-12-22-39(35)41)61-50(69)45-28-59-46(29-58-45)51(70)62-38-27-48(53(72)64-42-25-15-21-36-19-11-13-23-40(36)42)67(31-38)55(74)44(17-9-2)65-49(68)34(5)57-7/h1-2,10-13,18-19,22-23,28-29,32-34,37-38,41-44,47-48,56-57,60H,14-17,20-21,24-27,30-31H2,3-7H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,65,68)/t32-,33?,34-,37-,38?,41+,42+,43-,44-,47-,48-/m0/s1.

What are the key properties of 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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 1011.24 g/mol, XLogP of 1.36, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-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 123874494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).