(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C38H44Cl3N5O9 — CID 163698429

About (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 163698429) has the molecular formula C38H44Cl3N5O9 and a molecular weight of 821.15 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 163698429
• Molecular Formula: C38H44Cl3N5O9
• Molecular Weight: 821.15 g/mol
• Exact Mass: 819.22
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)C1=CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H44Cl3N5O9/c1-2-12-27(32(48)34(50)42-20-29(47)44-31(36(52)53)25-17-10-5-11-18-25)43-33(49)28-19-26(23-13-6-3-7-14-23)21-46(28)35(51)30(24-15-8-4-9-16-24)45-37(54)55-22-38(39,40)41/h3,5-7,10-11,13-15,17-18,26-28,30-31H,2,4,8-9,12,16,19-22H2,1H3,(H,42,50)(H,43,49)(H,44,47)(H,45,54)(H,52,53)/t26-,27?,28+,30+,31+/m1/s1
• InChIKey: JYWUCELTXLCSCM-TZGQXOKZSA-N
• XLogP: 4.25
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.15
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 163698429) is (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)C1=CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is JYWUCELTXLCSCM-TZGQXOKZSA-N. The full InChI is InChI=1S/C38H44Cl3N5O9/c1-2-12-27(32(48)34(50)42-20-29(47)44-31(36(52)53)25-17-10-5-11-18-25)43-33(49)28-19-26(23-13-6-3-7-14-23)21-46(28)35(51)30(24-15-8-4-9-16-24)45-37(54)55-22-38(39,40)41/h3,5-7,10-11,13-15,17-18,26-28,30-31H,2,4,8-9,12,16,19-22H2,1H3,(H,42,50)(H,43,49)(H,44,47)(H,45,54)(H,52,53)/t26-,27?,28+,30+,31+/m1/s1.

What are the key properties of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 821.15 g/mol, XLogP of 4.25, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-(cyclohexen-1-yl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 163698429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).