[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C35H47N3O7 — CID 6606342

About [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 6606342) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 6606342
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H47N3O7/c1-6-14-28(22-31(40)38(20-21-39)23-26-16-10-8-11-17-26)32(41)37-30(35(3,4)5)25-44-33(42)29(15-7-2)36-34(43)45-24-27-18-12-9-13-19-27/h6-13,16-19,28-30,39H,1-2,14-15,20-25H2,3-5H3,(H,36,43)(H,37,41)/t28-,29-,30-/m1/s1
• InChIKey: XXGUTLBFMDQKDN-IDZRBWSNSA-N
• XLogP: 4.54
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	4.54
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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 6606342) is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The InChIKey is XXGUTLBFMDQKDN-IDZRBWSNSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-6-14-28(22-31(40)38(20-21-39)23-26-16-10-8-11-17-26)32(41)37-30(35(3,4)5)25-44-33(42)29(15-7-2)36-34(43)45-24-27-18-12-9-13-19-27/h6-13,16-19,28-30,39H,1-2,14-15,20-25H2,3-5H3,(H,36,43)(H,37,41)/t28-,29-,30-/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 621.78 g/mol, XLogP of 4.54, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 6606342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).