2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide

C55H67N11O8 — CID 25158613

About 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide

2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide (PubChem CID 25158613) has the molecular formula C55H67N11O8 and a molecular weight of 1010.21 g/mol. Its IUPAC name is 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide
• PubChem CID: 25158613
• Molecular Formula: C55H67N11O8
• Molecular Weight: 1010.21 g/mol
• Exact Mass: 1009.52
• IUPAC Name: 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide
• SMILES: C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(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)n2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C55H67N11O8/c1-7-16-44(63-48(67)32(3)56-5)54(73)65-30-36(28-46(65)52(71)61-40-24-13-20-34-18-9-11-22-38(34)40)58-50(69)42-26-15-27-43(60-42)51(70)59-37-29-47(53(72)62-41-25-14-21-35-19-10-12-23-39(35)41)66(31-37)55(74)45(17-8-2)64-49(68)33(4)57-6/h1-2,9-12,15,18-19,22-23,26-27,32-33,36-37,40-41,44-47,56-57H,13-14,16-17,20-21,24-25,28-31H2,3-6H3,(H,58,69)(H,59,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t32-,33-,36-,37-,40+,41+,44-,45-,46-,47-/m0/s1
• InChIKey: VELXBGPVFMHBRG-IJCSGKINSA-N
• XLogP: 1.10
• TPSA: 252.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.21
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide?

The IUPAC name of 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide (CID 25158613) is 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide.

What is the SMILES notation for 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide?

The canonical SMILES for 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide is C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(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)n2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide?

The InChIKey is VELXBGPVFMHBRG-IJCSGKINSA-N. The full InChI is InChI=1S/C55H67N11O8/c1-7-16-44(63-48(67)32(3)56-5)54(73)65-30-36(28-46(65)52(71)61-40-24-13-20-34-18-9-11-22-38(34)40)58-50(69)42-26-15-27-43(60-42)51(70)59-37-29-47(53(72)62-41-25-14-21-35-19-10-12-23-39(35)41)66(31-37)55(74)45(17-8-2)64-49(68)33(4)57-6/h1-2,9-12,15,18-19,22-23,26-27,32-33,36-37,40-41,44-47,56-57H,13-14,16-17,20-21,24-25,28-31H2,3-6H3,(H,58,69)(H,59,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t32-,33-,36-,37-,40+,41+,44-,45-,46-,47-/m0/s1.

What are the key properties of 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide?

2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide has a molecular weight of 1010.21 g/mol, XLogP of 1.10, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-bis[(3S,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]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 25158613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).