[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C43H53N3O7 — CID 6605894

About [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 6605894) has the molecular formula C43H53N3O7 and a molecular weight of 723.91 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 6605894
• Molecular Formula: C43H53N3O7
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.39
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H53N3O7/c1-6-8-23-37(45-42(51)53-27-36-34-21-14-12-19-32(34)33-20-13-15-22-35(33)36)41(50)52-28-38(43(3,4)5)46-40(49)30(16-7-2)25-39(48)44-31(26-47)24-29-17-10-9-11-18-29/h6-7,9-15,17-22,30-31,36-38,47H,1-2,8,16,23-28H2,3-5H3,(H,44,48)(H,45,51)(H,46,49)/t30-,31+,37+,38-/m1/s1
• InChIKey: CZKSOCRBESYNOQ-HYNXIRGNSA-N
• XLogP: 6.24
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 6605894) is [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is CZKSOCRBESYNOQ-HYNXIRGNSA-N. The full InChI is InChI=1S/C43H53N3O7/c1-6-8-23-37(45-42(51)53-27-36-34-21-14-12-19-32(34)33-20-13-15-22-35(33)36)41(50)52-28-38(43(3,4)5)46-40(49)30(16-7-2)25-39(48)44-31(26-47)24-29-17-10-9-11-18-29/h6-7,9-15,17-22,30-31,36-38,47H,1-2,8,16,23-28H2,3-5H3,(H,44,48)(H,45,51)(H,46,49)/t30-,31+,37+,38-/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 723.91 g/mol, XLogP of 6.24, 19 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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 6605894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).