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

C31H34N6O6S — CID 59228779

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

(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]morpholine-3-carboxamide (PubChem CID 59228779) has the molecular formula C31H34N6O6S and a molecular weight of 618.72 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]morpholine-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]morpholine-3-carboxamide
• PubChem CID: 59228779
• Molecular Formula: C31H34N6O6S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.23
• IUPAC Name: (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]morpholine-3-carboxamide
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C31H34N6O6S/c38-27(32-23-10-11-23)22-8-6-20(7-9-22)24-19-44-30(33-24)35-28(39)25-18-43-17-14-37(25)29(40)26(21-4-2-1-3-5-21)34-31(41)36-12-15-42-16-13-36/h1-9,19,23,25-26H,10-18H2,(H,32,38)(H,34,41)(H,33,35,39)/t25-,26+/m0/s1
• InChIKey: ZWFGERKAHUDPFE-IZZNHLLZSA-N
• XLogP: 2.65
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]morpholine-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]morpholine-3-carboxamide (CID 59228779) is (3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]morpholine-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]morpholine-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]morpholine-3-carboxamide is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COCCN3C(=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]morpholine-3-carboxamide?

The InChIKey is ZWFGERKAHUDPFE-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H34N6O6S/c38-27(32-23-10-11-23)22-8-6-20(7-9-22)24-19-44-30(33-24)35-28(39)25-18-43-17-14-37(25)29(40)26(21-4-2-1-3-5-21)34-31(41)36-12-15-42-16-13-36/h1-9,19,23,25-26H,10-18H2,(H,32,38)(H,34,41)(H,33,35,39)/t25-,26+/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]morpholine-3-carboxamide?

(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]morpholine-3-carboxamide has a molecular weight of 618.72 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]morpholine-3-carboxamide is sourced from PubChem (CID 59228779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).