(2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H51N5O7S — CID 58793558

About (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58793558) has the molecular formula C34H51N5O7S and a molecular weight of 673.88 g/mol. Its IUPAC name is (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58793558
• Molecular Formula: C34H51N5O7S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.35
• IUPAC Name: (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCNC(=O)C(=O)C(CCC#C)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H51N5O7S/c1-9-11-16-23(26(40)29(42)35-19-12-10-2)36-28(41)25-24-22(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(21-47(8,45)46)17-14-13-15-18-34/h1-2,22-25,27H,11-21H2,3-8H3,(H,35,42)(H,36,41)(H2,37,38,44)/t22-,23?,24?,25-,27+/m0/s1
• InChIKey: LSTWSJLYBLISQN-QSGIWYKTSA-N
• XLogP: 1.54
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58793558) is (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCNC(=O)C(=O)C(CCC#C)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LSTWSJLYBLISQN-QSGIWYKTSA-N. The full InChI is InChI=1S/C34H51N5O7S/c1-9-11-16-23(26(40)29(42)35-19-12-10-2)36-28(41)25-24-22(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(21-47(8,45)46)17-14-13-15-18-34/h1-2,22-25,27H,11-21H2,3-8H3,(H,35,42)(H,36,41)(H2,37,38,44)/t22-,23?,24?,25-,27+/m0/s1.

What are the key properties of (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 673.88 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58793558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).