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

C27H34FN5O3S — CID 167559368

IUPAC(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1ncn([C@H]2CCc3sc(CC(=O)[C@H]4C[C@H]4F)c(C(=O)NCC4CC4)c3C2)c1N
InChIInChI=1S/C27H34FN5O3S/c1-14-3-2-8-32(14)27(36)24-25(29)33(13-31-24)16-6-7-21-18(9-16)23(26(35)30-12-15-4-5-15)22(37-21)11-20(34)17-10-19(17)28/h13-17,19H,2-12,29H2,1H3,(H,30,35)/t14-,16-,17-,19+/m0/s1
InChIKeyDLGMGRZWVFLIEI-PCODUJHASA-N
MW527.67 g/mol
LogP3.49
Rot. Bonds8

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

(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167559368) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167559368
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCCN1C(=O)c1ncn([C@H]2CCc3sc(CC(=O)[C@H]4C[C@H]4F)c(C(=O)NCC4CC4)c3C2)c1N
InChIInChI=1S/C27H34FN5O3S/c1-14-3-2-8-32(14)27(36)24-25(29)33(13-31-24)16-6-7-21-18(9-16)23(26(35)30-12-15-4-5-15)22(37-21)11-20(34)17-10-19(17)28/h13-17,19H,2-12,29H2,1H3,(H,30,35)/t14-,16-,17-,19+/m0/s1
InChIKeyDLGMGRZWVFLIEI-PCODUJHASA-N
XLogP3.49
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167559368) is (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCCN1C(=O)c1ncn([C@H]2CCc3sc(CC(=O)[C@H]4C[C@H]4F)c(C(=O)NCC4CC4)c3C2)c1N.
What is the InChIKey of (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DLGMGRZWVFLIEI-PCODUJHASA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-14-3-2-8-32(14)27(36)24-25(29)33(13-31-24)16-6-7-21-18(9-16)23(26(35)30-12-15-4-5-15)22(37-21)11-20(34)17-10-19(17)28/h13-17,19H,2-12,29H2,1H3,(H,30,35)/t14-,16-,17-,19+/m0/s1.
What are the key properties of (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167559368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).