[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate

C27H37N3O6 — CID 24893656

About [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate

[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate (PubChem CID 24893656) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
• PubChem CID: 24893656
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO
• InChI: InChI=1S/C27H37N3O6/c1-3-5-11-26(33)36-19-22(16-21-18-29-24-10-7-6-9-23(21)24)30-27(34)20(8-4-2)17-25(32)28-12-14-35-15-13-31/h3-4,6-7,9-10,18,20,22,29,31H,1-2,5,8,11-17,19H2,(H,28,32)(H,30,34)/t20-,22-/m0/s1
• InChIKey: CMVBUMVFYAXMLM-UNMCSNQZSA-N
• XLogP: 2.41
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate (CID 24893656) is [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate is C=CCCC(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

The InChIKey is CMVBUMVFYAXMLM-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-3-5-11-26(33)36-19-22(16-21-18-29-24-10-7-6-9-23(21)24)30-27(34)20(8-4-2)17-25(32)28-12-14-35-15-13-31/h3-4,6-7,9-10,18,20,22,29,31H,1-2,5,8,11-17,19H2,(H,28,32)(H,30,34)/t20-,22-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate?

[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate has a molecular weight of 499.61 g/mol, XLogP of 2.41, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] pent-4-enoate is sourced from PubChem (CID 24893656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).