(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C22H26FN5O5 — CID 171530313

About (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 171530313) has the molecular formula C22H26FN5O5 and a molecular weight of 459.48 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 171530313
• Molecular Formula: C22H26FN5O5
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.19
• IUPAC Name: (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H](F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)cc12
• InChI: InChI=1S/C22H26FN5O5/c1-33-18-4-2-3-14-13(18)9-16(26-14)22(32)28-10-12(23)8-17(28)21(31)27-15(19(24)29)7-11-5-6-25-20(11)30/h2-4,9,11-12,15,17,26H,5-8,10H2,1H3,(H2,24,29)(H,25,30)(H,27,31)/t11-,12-,15-,17-/m0/s1
• InChIKey: HQSKTZKEROWVTM-HJXMPXNTSA-N
• XLogP: 0.23
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 171530313) is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H](F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)cc12.

What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is HQSKTZKEROWVTM-HJXMPXNTSA-N. The full InChI is InChI=1S/C22H26FN5O5/c1-33-18-4-2-3-14-13(18)9-16(26-14)22(32)28-10-12(23)8-17(28)21(31)27-15(19(24)29)7-11-5-6-25-20(11)30/h2-4,9,11-12,15,17,26H,5-8,10H2,1H3,(H2,24,29)(H,25,30)(H,27,31)/t11-,12-,15-,17-/m0/s1.

What are the key properties of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 171530313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).