(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide

C27H35ClN6O5S — CID 89116436

About (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 89116436) has the molecular formula C27H35ClN6O5S and a molecular weight of 591.13 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 89116436
• Molecular Formula: C27H35ClN6O5S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.21
• IUPAC Name: (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1csc(N[C@H](C(=O)N2C[C@H](Oc3ccc(Cl)cn3)C[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)C(C)C)n1
• InChI: InChI=1S/C27H35ClN6O5S/c1-14(2)19-13-40-27(32-19)33-23(15(3)4)26(38)34-12-18(39-22-8-5-16(28)10-29-22)9-20(34)24(36)30-11-21(35)25(37)31-17-6-7-17/h5,8,10,13-15,17-18,20,23H,6-7,9,11-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,33)/t18-,20+,23+/m1/s1
• InChIKey: JWGBGAVNXDZRPN-RFWXGWTQSA-N
• XLogP: 2.76
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 89116436) is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)c1csc(N[C@H](C(=O)N2C[C@H](Oc3ccc(Cl)cn3)C[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)C(C)C)n1.

What is the InChIKey of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JWGBGAVNXDZRPN-RFWXGWTQSA-N. The full InChI is InChI=1S/C27H35ClN6O5S/c1-14(2)19-13-40-27(32-19)33-23(15(3)4)26(38)34-12-18(39-22-8-5-16(28)10-29-22)9-20(34)24(36)30-11-21(35)25(37)31-17-6-7-17/h5,8,10,13-15,17-18,20,23H,6-7,9,11-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,33)/t18-,20+,23+/m1/s1.

What are the key properties of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 591.13 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89116436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).