(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C52H66N8O6 — CID 59512052

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 59512052) has the molecular formula C52H66N8O6 and a molecular weight of 899.15 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59512052
• Molecular Formula: C52H66N8O6
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.51
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CC#Cc1ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C52H66N8O6/c1-33(53-3)47(61)57-43(51(65)59-30-12-24-45(59)49(63)55-41-21-10-17-37-15-5-7-19-39(37)41)23-9-14-35-26-28-36(29-27-35)32-44(58-48(62)34(2)54-4)52(66)60-31-13-25-46(60)50(64)56-42-22-11-18-38-16-6-8-20-40(38)42/h5-8,15-16,19-20,26-29,33-34,41-46,53-54H,10-13,17-18,21-25,30-32H2,1-4H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t33-,34-,41+,42+,43-,44-,45-,46-/m0/s1
• InChIKey: YJPBKOONAXECIF-DNAYWYETSA-N
• XLogP: 3.53
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 59512052) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CC#Cc1ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

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

The InChIKey is YJPBKOONAXECIF-DNAYWYETSA-N. The full InChI is InChI=1S/C52H66N8O6/c1-33(53-3)47(61)57-43(51(65)59-30-12-24-45(59)49(63)55-41-21-10-17-37-15-5-7-19-39(37)41)23-9-14-35-26-28-36(29-27-35)32-44(58-48(62)34(2)54-4)52(66)60-31-13-25-46(60)50(64)56-42-22-11-18-38-16-6-8-20-40(38)42/h5-8,15-16,19-20,26-29,33-34,41-46,53-54H,10-13,17-18,21-25,30-32H2,1-4H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t33-,34-,41+,42+,43-,44-,45-,46-/m0/s1.

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

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 899.15 g/mol, XLogP of 3.53, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).