(2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C58H86N10O8 — CID 137458488

About (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 137458488) has the molecular formula C58H86N10O8 and a molecular weight of 1051.39 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 137458488
• Molecular Formula: C58H86N10O8
• Molecular Weight: 1051.39 g/mol
• Exact Mass: 1050.66
• IUPAC Name: (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCCCN2CCN(CCCO[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CC4)C3)CC2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CC1
• InChI: InChI=1S/C58H86N10O8/c1-37(59-3)53(69)63-51(41-21-22-41)57(73)67-35-43(33-49(67)55(71)61-47-19-9-15-39-13-5-7-17-45(39)47)75-31-11-25-65-27-29-66(30-28-65)26-12-32-76-44-34-50(56(72)62-48-20-10-16-40-14-6-8-18-46(40)48)68(36-44)58(74)52(42-23-24-42)64-54(70)38(2)60-4/h5-8,13-14,17-18,37-38,41-44,47-52,59-60H,9-12,15-16,19-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,43-,44-,47+,48+,49-,50-,51-,52-/m0/s1
• InChIKey: YBYBMFAHGGKIGA-FZPXXROMSA-N
• XLogP: 2.75
• TPSA: 206.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.39
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 137458488) is (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OCCCN2CCN(CCCO[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CC4)C3)CC2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is YBYBMFAHGGKIGA-FZPXXROMSA-N. The full InChI is InChI=1S/C58H86N10O8/c1-37(59-3)53(69)63-51(41-21-22-41)57(73)67-35-43(33-49(67)55(71)61-47-19-9-15-39-13-5-7-17-45(39)47)75-31-11-25-65-27-29-66(30-28-65)26-12-32-76-44-34-50(56(72)62-48-20-10-16-40-14-6-8-18-46(40)48)68(36-44)58(74)52(42-23-24-42)64-54(70)38(2)60-4/h5-8,13-14,17-18,37-38,41-44,47-52,59-60H,9-12,15-16,19-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t37-,38-,43-,44-,47+,48+,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1051.39 g/mol, XLogP of 2.75, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-2-cyclopropyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropyl]piperazin-1-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137458488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).