(5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H32N6O4S — CID 156696275

About (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696275) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156696275
• Molecular Formula: C25H32N6O4S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.22
• IUPAC Name: (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Nc1c(C(=O)N2CC[C@@H](O)C2)ncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C25H32N6O4S/c26-21-20(25(35)30-8-7-16(32)11-30)28-12-31(21)15-5-6-18-17(9-15)19(23(34)27-10-13-1-2-13)24(36-18)29-22(33)14-3-4-14/h12-16,32H,1-11,26H2,(H,27,34)(H,29,33)/t15-,16+/m0/s1
• InChIKey: NIZARVGCSFTWEP-JKSUJKDBSA-N
• XLogP: 1.95
• TPSA: 142.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696275) is (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Nc1c(C(=O)N2CC[C@@H](O)C2)ncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NIZARVGCSFTWEP-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H32N6O4S/c26-21-20(25(35)30-8-7-16(32)11-30)28-12-31(21)15-5-6-18-17(9-15)19(23(34)27-10-13-1-2-13)24(36-18)29-22(33)14-3-4-14/h12-16,32H,1-11,26H2,(H,27,34)(H,29,33)/t15-,16+/m0/s1.

What are the key properties of (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).