(2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide

C32H37FN6O4S — CID 170039951

About (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide

(2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide (PubChem CID 170039951) has the molecular formula C32H37FN6O4S and a molecular weight of 620.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide
• PubChem CID: 170039951
• Molecular Formula: C32H37FN6O4S
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.26
• IUPAC Name: (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide
• SMILES: Cc1cc(CF)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](NC(=O)[C@@H](N)C(C)C)C1
• InChI: InChI=1S/C32H37FN6O4S/c1-15(2)25(34)28(40)37-17-7-9-38(13-17)29(41)22-16(3)10-18(12-33)36-26(22)20-6-8-35-21-11-19(44-27(20)21)14-39-30(42)23-24(31(39)43)32(23,4)5/h6,8,10-11,15,17,23-25H,7,9,12-14,34H2,1-5H3,(H,37,40)/t17-,23?,24?,25-/m0/s1
• InChIKey: MGMSWZGXXLWIDS-IUVPVYMTSA-N
• XLogP: 3.59
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide (CID 170039951) is (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide is Cc1cc(CF)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](NC(=O)[C@@H](N)C(C)C)C1.

What is the InChIKey of (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide?

The InChIKey is MGMSWZGXXLWIDS-IUVPVYMTSA-N. The full InChI is InChI=1S/C32H37FN6O4S/c1-15(2)25(34)28(40)37-17-7-9-38(13-17)29(41)22-16(3)10-18(12-33)36-26(22)20-6-8-35-21-11-19(44-27(20)21)14-39-30(42)23-24(31(39)43)32(23,4)5/h6,8,10-11,15,17,23-25H,7,9,12-14,34H2,1-5H3,(H,37,40)/t17-,23?,24?,25-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide?

(2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide has a molecular weight of 620.75 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 170039951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).