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

C42H49N3O7 — CID 42619132

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

[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 42619132) has the molecular formula C42H49N3O7 and a molecular weight of 707.87 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 42619132
• Molecular Formula: C42H49N3O7
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.36
• IUPAC Name: [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C42H49N3O7/c1-3-5-22-38(44-42(50)52-28-37-35-20-11-9-18-33(35)34-19-10-12-21-36(34)37)41(49)51-27-32-17-13-23-45(32)40(48)30(14-4-2)25-39(47)43-31(26-46)24-29-15-7-6-8-16-29/h3-4,6-12,15-16,18-21,30-32,37-38,46H,1-2,5,13-14,17,22-28H2,(H,43,47)(H,44,50)/t30-,31-,32-,38-/m0/s1
• InChIKey: UORYQGDRXXMBGE-ZJBFZVIPSA-N
• XLogP: 5.70
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	5.70
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)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 42619132) is [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

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

The canonical SMILES for [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1.

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

The InChIKey is UORYQGDRXXMBGE-ZJBFZVIPSA-N. The full InChI is InChI=1S/C42H49N3O7/c1-3-5-22-38(44-42(50)52-28-37-35-20-11-9-18-33(35)34-19-10-12-21-36(34)37)41(49)51-27-32-17-13-23-45(32)40(48)30(14-4-2)25-39(47)43-31(26-46)24-29-15-7-6-8-16-29/h3-4,6-12,15-16,18-21,30-32,37-38,46H,1-2,5,13-14,17,22-28H2,(H,43,47)(H,44,50)/t30-,31-,32-,38-/m0/s1.

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

[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 707.87 g/mol, XLogP of 5.70, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 42619132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).