N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide

C38H54ClN7O8 — CID 11274277

About N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide

N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide (PubChem CID 11274277) has the molecular formula C38H54ClN7O8 and a molecular weight of 772.34 g/mol. Its IUPAC name is N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide.

Molecular Properties

• Compound Name: N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide
• PubChem CID: 11274277
• Molecular Formula: C38H54ClN7O8
• Molecular Weight: 772.34 g/mol
• Exact Mass: 771.37
• IUPAC Name: N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide
• SMILES: CCC[C@H](NC(=O)C1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)NC1CC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H54ClN7O8/c1-5-9-26(30(47)34(50)41-23-13-14-23)43-32(48)27-18-25(54-28-17-12-22(39)19-40-28)20-46(27)37(53)31(38(2,3)4)45-33(49)29(21-10-7-6-8-11-21)44-36(52)35(51)42-24-15-16-24/h12,17,19,21,23-27,29,31H,5-11,13-16,18,20H2,1-4H3,(H,41,50)(H,42,51)(H,43,48)(H,44,52)(H,45,49)/t25-,26+,27?,29+,31-/m1/s1
• InChIKey: ASFVAKXJAUNWTI-FZGBAZPMSA-N
• XLogP: 2.09
• TPSA: 205.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.34
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
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 N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide?

The IUPAC name of N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide (CID 11274277) is N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide.

What is the SMILES notation for N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide?

The canonical SMILES for N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide is CCC[C@H](NC(=O)C1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)NC1CC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide?

The InChIKey is ASFVAKXJAUNWTI-FZGBAZPMSA-N. The full InChI is InChI=1S/C38H54ClN7O8/c1-5-9-26(30(47)34(50)41-23-13-14-23)43-32(48)27-18-25(54-28-17-12-22(39)19-40-28)20-46(27)37(53)31(38(2,3)4)45-33(49)29(21-10-7-6-8-11-21)44-36(52)35(51)42-24-15-16-24/h12,17,19,21,23-27,29,31H,5-11,13-16,18,20H2,1-4H3,(H,41,50)(H,42,51)(H,43,48)(H,44,52)(H,45,49)/t25-,26+,27?,29+,31-/m1/s1.

What are the key properties of N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide?

N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide has a molecular weight of 772.34 g/mol, XLogP of 2.09, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide is sourced from PubChem (CID 11274277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).