[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C47H52N4O8 — CID 42620149

About [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 42620149) has the molecular formula C47H52N4O8 and a molecular weight of 800.95 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 42620149
• Molecular Formula: C47H52N4O8
• Molecular Weight: 800.95 g/mol
• Exact Mass: 800.38
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C47H52N4O8/c1-3-13-36(27-44(53)49-38(29-52)25-33-21-23-40(24-22-33)57-30-34-15-7-5-8-16-34)45(54)50-39(26-37-28-48-42-20-12-11-19-41(37)42)32-58-46(55)43(14-4-2)51-47(56)59-31-35-17-9-6-10-18-35/h3-12,15-24,28,36,38-39,43,48,52H,1-2,13-14,25-27,29-32H2,(H,49,53)(H,50,54)(H,51,56)/t36-,38-,39-,43+/m0/s1
• InChIKey: HGJBOWUBFBUIRV-SQFMXPBVSA-N
• XLogP: 6.49
• TPSA: 168.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 42620149) is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)Cc1c[nH]c2ccccc12.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The InChIKey is HGJBOWUBFBUIRV-SQFMXPBVSA-N. The full InChI is InChI=1S/C47H52N4O8/c1-3-13-36(27-44(53)49-38(29-52)25-33-21-23-40(24-22-33)57-30-34-15-7-5-8-16-34)45(54)50-39(26-37-28-48-42-20-12-11-19-41(37)42)32-58-46(55)43(14-4-2)51-47(56)59-31-35-17-9-6-10-18-35/h3-12,15-24,28,36,38-39,43,48,52H,1-2,13-14,25-27,29-32H2,(H,49,53)(H,50,54)(H,51,56)/t36-,38-,39-,43+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 800.95 g/mol, XLogP of 6.49, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 42620149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).