N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide

C53H57F2N7O6S2 — CID 58038989

About N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide

N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide (PubChem CID 58038989) has the molecular formula C53H57F2N7O6S2 and a molecular weight of 990.21 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
• PubChem CID: 58038989
• Molecular Formula: C53H57F2N7O6S2
• Molecular Weight: 990.21 g/mol
• Exact Mass: 989.38
• IUPAC Name: N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
• SMILES: N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](N)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
• InChI: InChI=1S/C53H57F2N7O6S2/c54-37-19-15-34(16-20-37)47(64)40-28-69-50(59-40)42-23-30(26-61(42)52(67)45(56)32-7-3-1-4-8-32)24-44(63)31-11-13-36(14-12-31)49(66)58-39-25-43(62(27-39)53(68)46(57)33-9-5-2-6-10-33)51-60-41(29-70-51)48(65)35-17-21-38(55)22-18-35/h11-22,28-30,32-33,39,42-43,45-46H,1-10,23-27,56-57H2,(H,58,66)/t30-,39+,42+,43+,45+,46+/m1/s1
• InChIKey: FEOKXPWYCCUICF-PWCHCCFQSA-N
• XLogP: 8.39
• TPSA: 198.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.21
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?

The IUPAC name of N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide (CID 58038989) is N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide.

What is the SMILES notation for N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?

The canonical SMILES for N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide is N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](N)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1.

What is the InChIKey of N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?

The InChIKey is FEOKXPWYCCUICF-PWCHCCFQSA-N. The full InChI is InChI=1S/C53H57F2N7O6S2/c54-37-19-15-34(16-20-37)47(64)40-28-69-50(59-40)42-23-30(26-61(42)52(67)45(56)32-7-3-1-4-8-32)24-44(63)31-11-13-36(14-12-31)49(66)58-39-25-43(62(27-39)53(68)46(57)33-9-5-2-6-10-33)51-60-41(29-70-51)48(65)35-17-21-38(55)22-18-35/h11-22,28-30,32-33,39,42-43,45-46H,1-10,23-27,56-57H2,(H,58,66)/t30-,39+,42+,43+,45+,46+/m1/s1.

What are the key properties of N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?

N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide has a molecular weight of 990.21 g/mol, XLogP of 8.39, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide is sourced from PubChem (CID 58038989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).