N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide

C61H70F2N9O8S2+ — CID 58038924

About N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide

N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide (PubChem CID 58038924) has the molecular formula C61H70F2N9O8S2+ and a molecular weight of 1159.42 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
• PubChem CID: 58038924
• Molecular Formula: C61H70F2N9O8S2+
• Molecular Weight: 1159.42 g/mol
• Exact Mass: 1158.48
• IUPAC Name: N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
• SMILES: CN[C@@H](C)C(=O)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](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)C2=[C+]C=C(F)C=C2)cs1)C1CCCCC1
• InChI: InChI=1S/C61H69F2N9O8S2/c1-34(64-3)55(76)69-51(38-11-7-5-8-12-38)60(79)71-30-36(27-48(71)58-67-46(32-81-58)53(74)40-19-23-43(62)24-20-40)28-50(73)37-15-17-42(18-16-37)57(78)66-45-29-49(59-68-47(33-82-59)54(75)41-21-25-44(63)26-22-41)72(31-45)61(80)52(39-13-9-6-10-14-39)70-56(77)35(2)65-4/h15-19,21-26,32-36,38-39,45,48-49,51-52,64-65H,5-14,27-31H2,1-4H3,(H2-,66,69,70,76,77,78)/p+1/t34-,35-,36+,45-,48-,49-,51-,52-/m0/s1
• InChIKey: OOVLHMJNTYUVBW-FLLLVSSJSA-O
• XLogP: 7.89
• TPSA: 228.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.42
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide (CID 58038924) is N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide.

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

The canonical SMILES for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide is CN[C@@H](C)C(=O)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](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)C2=[C+]C=C(F)C=C2)cs1)C1CCCCC1.

What is the InChIKey of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?

The InChIKey is OOVLHMJNTYUVBW-FLLLVSSJSA-O. The full InChI is InChI=1S/C61H69F2N9O8S2/c1-34(64-3)55(76)69-51(38-11-7-5-8-12-38)60(79)71-30-36(27-48(71)58-67-46(32-81-58)53(74)40-19-23-43(62)24-20-40)28-50(73)37-15-17-42(18-16-37)57(78)66-45-29-49(59-68-47(33-82-59)54(75)41-21-25-44(63)26-22-41)72(31-45)61(80)52(39-13-9-6-10-14-39)70-56(77)35(2)65-4/h15-19,21-26,32-36,38-39,45,48-49,51-52,64-65H,5-14,27-31H2,1-4H3,(H2-,66,69,70,76,77,78)/p+1/t34-,35-,36+,45-,48-,49-,51-,52-/m0/s1.

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

N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide has a molecular weight of 1159.42 g/mol, XLogP of 7.89, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide is sourced from PubChem (CID 58038924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).