[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate

C43H55N3O7 — CID 6605870

About [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate (PubChem CID 6605870) has the molecular formula C43H55N3O7 and a molecular weight of 725.93 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 6605870
• Molecular Formula: C43H55N3O7
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.40
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C43H55N3O7/c1-3-5-24-37(27-33-18-9-6-10-19-33)42(50)52-32-38(25-15-16-26-44-43(51)53-31-35-22-13-8-14-23-35)46-41(49)36(17-4-2)29-40(48)45-39(30-47)28-34-20-11-7-12-21-34/h3-4,6-14,18-23,36-39,47H,1-2,5,15-17,24-32H2,(H,44,51)(H,45,48)(H,46,49)/t36-,37-,38+,39-/m1/s1
• InChIKey: VKGJRSBWZVSIBH-ZBMOXSJNSA-N
• XLogP: 6.24
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate (CID 6605870) is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate?

The InChIKey is VKGJRSBWZVSIBH-ZBMOXSJNSA-N. The full InChI is InChI=1S/C43H55N3O7/c1-3-5-24-37(27-33-18-9-6-10-19-33)42(50)52-32-38(25-15-16-26-44-43(51)53-31-35-22-13-8-14-23-35)46-41(49)36(17-4-2)29-40(48)45-39(30-47)28-34-20-11-7-12-21-34/h3-4,6-14,18-23,36-39,47H,1-2,5,15-17,24-32H2,(H,44,51)(H,45,48)(H,46,49)/t36-,37-,38+,39-/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate?

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 725.93 g/mol, XLogP of 6.24, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6605870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).