(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C₇₂H₁₀₀F₃N₁₁O₁₄S₂ — CID 153051718

About (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 153051718) has the molecular formula C₇₂H₁₀₀F₃N₁₁O₁₄S₂ and a molecular weight of 1464.78 g/mol. Its IUPAC name is (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 153051718
• Molecular Formula: C₇₂H₁₀₀F₃N₁₁O₁₄S₂
• Molecular Weight: 1464.78 g/mol
• Exact Mass: 1463.68
• IUPAC Name: (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1C2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)CC1CCC([C@H](NC(=O)N[C@H](CS(=O)(=O)c2cc#ccc2)C(C)C)C(=O)N2C[C@@H]3C([C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C3(C)C)CC1
• InChI: InChI=1S/C72H100F3N11O14S2/c1-10-33-78-63(92)58(88)48(29-32-72(73,74)75)79-62(91)56-53-47(38-86(56)65(94)59(68(4,5)6)83-67(96)84-71(30-16-12-17-31-71)40-102(99,100)51-24-15-18-34-77-51)70(53,9)36-43-25-27-44(28-26-43)54(82-66(95)81-50(41(2)3)39-101(97,98)45-22-13-11-14-23-45)64(93)85-37-46-52(69(46,7)8)55(85)61(90)80-49(57(87)60(76)89)35-42-20-19-21-42/h10,13,15,18,22-24,34,41-44,46-50,52-56,59H,1,12,16-17,19-21,25-33,35-40H2,2-9H3,(H2,76,89)(H,78,92)(H,79,91)(H,80,90)(H2,81,82,95)(H2,83,84,96)/t43?,44?,46-,47?,48?,49?,50-,52?,53?,54+,55+,56?,59-,70?/m1/s1
• InChIKey: VHRPUJROHWRYHM-BXXMVDNQSA-N
• XLogP: 5.61
• TPSA: 368.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.78
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 153051718) is (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1C2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)CC1CCC([C@H](NC(=O)N[C@H](CS(=O)(=O)c2cc#ccc2)C(C)C)C(=O)N2C[C@@H]3C([C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C3(C)C)CC1.

What is the InChIKey of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VHRPUJROHWRYHM-BXXMVDNQSA-N. The full InChI is InChI=1S/C72H100F3N11O14S2/c1-10-33-78-63(92)58(88)48(29-32-72(73,74)75)79-62(91)56-53-47(38-86(56)65(94)59(68(4,5)6)83-67(96)84-71(30-16-12-17-31-71)40-102(99,100)51-24-15-18-34-77-51)70(53,9)36-43-25-27-44(28-26-43)54(82-66(95)81-50(41(2)3)39-101(97,98)45-22-13-11-14-23-45)64(93)85-37-46-52(69(46,7)8)55(85)61(90)80-49(57(87)60(76)89)35-42-20-19-21-42/h10,13,15,18,22-24,34,41-44,46-50,52-56,59H,1,12,16-17,19-21,25-33,35-40H2,2-9H3,(H2,76,89)(H,78,92)(H,79,91)(H,80,90)(H2,81,82,95)(H2,83,84,96)/t43?,44?,46-,47?,48?,49?,50-,52?,53?,54+,55+,56?,59-,70?/m1/s1.

What are the key properties of (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 1464.78 g/mol, XLogP of 5.61, 30 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-[4-[[(2S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6-methyl-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]cyclohexyl]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 153051718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153051718 — identifiers, structure, computed properties (public domain)

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