(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C45H68N6O8S — CID 58814973

About (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58814973) has the molecular formula C45H68N6O8S and a molecular weight of 853.14 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58814973
• Molecular Formula: C45H68N6O8S
• Molecular Weight: 853.14 g/mol
• Exact Mass: 852.48
• IUPAC Name: (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H]([C@H]1CCN(Cc3ccc(OC)cc3)S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C45H68N6O8S/c1-9-23-46-40(54)36(52)32(25-28-14-13-15-28)47-39(53)35-34-31(44(34,5)6)27-51(35)41(55)38(45(7)21-11-10-12-22-45)49-42(56)48-37(43(2,3)4)33-20-24-50(60(33,57)58)26-29-16-18-30(59-8)19-17-29/h9,16-19,28,31-35,37-38H,1,10-15,20-27H2,2-8H3,(H,46,54)(H,47,53)(H2,48,49,56)/t31-,32?,33+,34-,35-,37+,38+/m0/s1
• InChIKey: RHYULULOAQHGFX-HZOUJUIYSA-N
• XLogP: 4.68
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	853.14
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58814973) is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H]([C@H]1CCN(Cc3ccc(OC)cc3)S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RHYULULOAQHGFX-HZOUJUIYSA-N. The full InChI is InChI=1S/C45H68N6O8S/c1-9-23-46-40(54)36(52)32(25-28-14-13-15-28)47-39(53)35-34-31(44(34,5)6)27-51(35)41(55)38(45(7)21-11-10-12-22-45)49-42(56)48-37(43(2,3)4)33-20-24-50(60(33,57)58)26-29-16-18-30(59-8)19-17-29/h9,16-19,28,31-35,37-38H,1,10-15,20-27H2,2-8H3,(H,46,54)(H,47,53)(H2,48,49,56)/t31-,32?,33+,34-,35-,37+,38+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 853.14 g/mol, XLogP of 4.68, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58814973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).