[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate

C45H52N2O7 — CID 122409436

About [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 122409436) has the molecular formula C45H52N2O7 and a molecular weight of 732.92 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-phenylmethoxypropyl] (2R)-2-benzylpent-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-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 122409436
• Molecular Formula: C45H52N2O7
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.38
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](COCc1ccccc1)COC(=O)[C@H](CC=C)Cc1ccccc1
• InChI: InChI=1S/C45H52N2O7/c1-3-14-38(28-43(49)46-40(29-48)27-35-22-24-42(25-23-35)53-31-37-20-12-7-13-21-37)44(50)47-41(32-52-30-36-18-10-6-11-19-36)33-54-45(51)39(15-4-2)26-34-16-8-5-9-17-34/h3-13,16-25,38-41,48H,1-2,14-15,26-33H2,(H,46,49)(H,47,50)/t38?,39-,40+,41+/m1/s1
• InChIKey: YTXYKTZQMOZTSL-KSPKDSIFSA-N
• XLogP: 6.55
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-phenylmethoxypropyl] (2R)-2-benzylpent-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-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate (CID 122409436) is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-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-phenylmethoxypropyl] (2R)-2-benzylpent-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-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate is C=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](COCc1ccccc1)COC(=O)[C@H](CC=C)Cc1ccccc1.

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-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is YTXYKTZQMOZTSL-KSPKDSIFSA-N. The full InChI is InChI=1S/C45H52N2O7/c1-3-14-38(28-43(49)46-40(29-48)27-35-22-24-42(25-23-35)53-31-37-20-12-7-13-21-37)44(50)47-41(32-52-30-36-18-10-6-11-19-36)33-54-45(51)39(15-4-2)26-34-16-8-5-9-17-34/h3-13,16-25,38-41,48H,1-2,14-15,26-33H2,(H,46,49)(H,47,50)/t38?,39-,40+,41+/m1/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-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate?

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 732.92 g/mol, XLogP of 6.55, 24 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 122409436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).