[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate

C29H39N3O5 — CID 6606291

About [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate (PubChem CID 6606291) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate
• PubChem CID: 6606291
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate
• SMILES: C=CCCCC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C29H39N3O5/c1-3-5-6-14-28(35)37-20-23(16-22-18-30-26-13-8-7-12-25(22)26)31-29(36)21(10-4-2)17-27(34)32-15-9-11-24(32)19-33/h3-4,7-8,12-13,18,21,23-24,30,33H,1-2,5-6,9-11,14-17,19-20H2,(H,31,36)/t21-,23+,24+/m1/s1
• InChIKey: XCPQHQBOEGWVTQ-NHTMILBNSA-N
• XLogP: 3.66
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate (CID 6606291) is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate is C=CCCCC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate?

The InChIKey is XCPQHQBOEGWVTQ-NHTMILBNSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-3-5-6-14-28(35)37-20-23(16-22-18-30-26-13-8-7-12-25(22)26)31-29(36)21(10-4-2)17-27(34)32-15-9-11-24(32)19-33/h3-4,7-8,12-13,18,21,23-24,30,33H,1-2,5-6,9-11,14-17,19-20H2,(H,31,36)/t21-,23+,24+/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate?

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate has a molecular weight of 509.65 g/mol, XLogP of 3.66, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate is sourced from PubChem (CID 6606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).