(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide

C52H60FN7O6 — CID 66833092

About (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66833092) has the molecular formula C52H60FN7O6 and a molecular weight of 898.09 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 66833092
• Molecular Formula: C52H60FN7O6
• Molecular Weight: 898.09 g/mol
• Exact Mass: 897.46
• IUPAC Name: (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CC(C)(C)C)c4ccccc4)cc3c2F)cc1)c1ccccc1
• InChI: InChI=1S/C52H60FN7O6/c1-51(2,3)30-41(61)57-45(32-15-9-7-10-16-32)49(65)59-27-13-19-39(59)47(63)54-35-23-21-34(22-24-35)44-43(53)37-29-36(25-26-38(37)56-44)55-48(64)40-20-14-28-60(40)50(66)46(33-17-11-8-12-18-33)58-42(62)31-52(4,5)6/h7-12,15-18,21-26,29,39-40,45-46,56H,13-14,19-20,27-28,30-31H2,1-6H3,(H,54,63)(H,55,64)(H,57,61)(H,58,62)/t39-,40-,45-,46-/m0/s1
• InChIKey: KCPHJUQWXVTLBT-QJCHGOTKSA-N
• XLogP: 8.42
• TPSA: 172.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.09
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 66833092) is (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CC(C)(C)C)c4ccccc4)cc3c2F)cc1)c1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is KCPHJUQWXVTLBT-QJCHGOTKSA-N. The full InChI is InChI=1S/C52H60FN7O6/c1-51(2,3)30-41(61)57-45(32-15-9-7-10-16-32)49(65)59-27-13-19-39(59)47(63)54-35-23-21-34(22-24-35)44-43(53)37-29-36(25-26-38(37)56-44)55-48(64)40-20-14-28-60(40)50(66)46(33-17-11-8-12-18-33)58-42(62)31-52(4,5)6/h7-12,15-18,21-26,29,39-40,45-46,56H,13-14,19-20,27-28,30-31H2,1-6H3,(H,54,63)(H,55,64)(H,57,61)(H,58,62)/t39-,40-,45-,46-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 898.09 g/mol, XLogP of 8.42, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66833092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).