N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide

C34H52IN5O8S — CID 143315141

About N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide

N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide (PubChem CID 143315141) has the molecular formula C34H52IN5O8S and a molecular weight of 817.79 g/mol. Its IUPAC name is N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
• PubChem CID: 143315141
• Molecular Formula: C34H52IN5O8S
• Molecular Weight: 817.79 g/mol
• Exact Mass: 817.26
• IUPAC Name: N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
• SMILES: CC1(C)C2=C(C(=O)NC(I)C(=O)C(=O)NC3CC3)N(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C4(C)CCOCC4)CCCCC3)C(C)(C)C)CC21
• InChI: InChI=1S/C34H52IN5O8S/c1-31(2,3)25(37-30(45)39-34(12-8-7-9-13-34)19-49(46,47)33(6)14-16-48-17-15-33)29(44)40-18-21-22(32(21,4)5)23(40)27(42)38-26(35)24(41)28(43)36-20-10-11-20/h20-21,25-26H,7-19H2,1-6H3,(H,36,43)(H,38,42)(H2,37,39,45)/t21?,25-,26?/m1/s1
• InChIKey: HPTCSMNZUPNLTR-DKEBNAFJSA-N
• XLogP: 2.86
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.79
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

The IUPAC name of N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide (CID 143315141) is N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide.

What is the SMILES notation for N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

The canonical SMILES for N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide is CC1(C)C2=C(C(=O)NC(I)C(=O)C(=O)NC3CC3)N(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C4(C)CCOCC4)CCCCC3)C(C)(C)C)CC21.

What is the InChIKey of N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

The InChIKey is HPTCSMNZUPNLTR-DKEBNAFJSA-N. The full InChI is InChI=1S/C34H52IN5O8S/c1-31(2,3)25(37-30(45)39-34(12-8-7-9-13-34)19-49(46,47)33(6)14-16-48-17-15-33)29(44)40-18-21-22(32(21,4)5)23(40)27(42)38-26(35)24(41)28(43)36-20-10-11-20/h20-21,25-26H,7-19H2,1-6H3,(H,36,43)(H,38,42)(H2,37,39,45)/t21?,25-,26?/m1/s1.

What are the key properties of N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide has a molecular weight of 817.79 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclopropylamino)-1-iodo-2,3-dioxopropyl]-3-[(2S)-3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide is sourced from PubChem (CID 143315141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).