(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

C34H38N6O7S — CID 44516655

About (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 44516655) has the molecular formula C34H38N6O7S and a molecular weight of 674.78 g/mol. Its IUPAC name is (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 44516655
• Molecular Formula: C34H38N6O7S
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.25
• IUPAC Name: (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C34H38N6O7S/c41-29(35-25-10-11-25)24-8-6-22(7-9-24)26-21-48-32(36-26)38-30(42)27-20-47-34(12-16-45-17-13-34)40(27)31(43)28(23-4-2-1-3-5-23)37-33(44)39-14-18-46-19-15-39/h1-9,21,25,27-28H,10-20H2,(H,35,41)(H,37,44)(H,36,38,42)/t27-,28+/m0/s1
• InChIKey: MTKSUAFXUWIWEB-WUFINQPMSA-N
• XLogP: 3.16
• TPSA: 151.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (CID 44516655) is (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)n2)cc1.

What is the InChIKey of (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is MTKSUAFXUWIWEB-WUFINQPMSA-N. The full InChI is InChI=1S/C34H38N6O7S/c41-29(35-25-10-11-25)24-8-6-22(7-9-24)26-21-48-32(36-26)38-30(42)27-20-47-34(12-16-45-17-13-34)40(27)31(43)28(23-4-2-1-3-5-23)37-33(44)39-14-18-46-19-15-39/h1-9,21,25,27-28H,10-20H2,(H,35,41)(H,37,44)(H,36,38,42)/t27-,28+/m0/s1.

What are the key properties of (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 674.78 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 44516655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).