(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

C41H54ClN7O7 — CID 59024726

About (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59024726) has the molecular formula C41H54ClN7O7 and a molecular weight of 792.38 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59024726
• Molecular Formula: C41H54ClN7O7
• Molecular Weight: 792.38 g/mol
• Exact Mass: 791.38
• IUPAC Name: (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2cc(C)ccc2o1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C41H54ClN7O7/c1-6-10-28(34(50)38(53)44-26-15-16-26)45-36(51)30-20-27(55-32-18-14-25(42)21-43-32)22-49(30)39(54)35(41(3,4)5)48-37(52)33(24-11-8-7-9-12-24)47-40-46-29-19-23(2)13-17-31(29)56-40/h13-14,17-19,21,24,26-28,30,33,35H,6-12,15-16,20,22H2,1-5H3,(H,44,53)(H,45,51)(H,46,47)(H,48,52)/t27-,28+,30+,33+,35-/m1/s1
• InChIKey: PHXDZOXUNIKVPZ-HSJACIRYSA-N
• XLogP: 5.26
• TPSA: 184.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.38
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (CID 59024726) is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2cc(C)ccc2o1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is PHXDZOXUNIKVPZ-HSJACIRYSA-N. The full InChI is InChI=1S/C41H54ClN7O7/c1-6-10-28(34(50)38(53)44-26-15-16-26)45-36(51)30-20-27(55-32-18-14-25(42)21-43-32)22-49(30)39(54)35(41(3,4)5)48-37(52)33(24-11-8-7-9-12-24)47-40-46-29-19-23(2)13-17-31(29)56-40/h13-14,17-19,21,24,26-28,30,33,35H,6-12,15-16,20,22H2,1-5H3,(H,44,53)(H,45,51)(H,46,47)(H,48,52)/t27-,28+,30+,33+,35-/m1/s1.

What are the key properties of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 792.38 g/mol, XLogP of 5.26, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59024726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).