1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide

C42H46N8O7S2 — CID 176676354

About 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide

1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide (PubChem CID 176676354) has the molecular formula C42H46N8O7S2 and a molecular weight of 839.01 g/mol. Its IUPAC name is 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
• PubChem CID: 176676354
• Molecular Formula: C42H46N8O7S2
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.29
• IUPAC Name: 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCNC(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H46N8O7S2/c1-25-35(59-24-46-25)27-10-8-26(9-11-27)20-45-39(55)33-19-30(51)21-50(33)40(56)36(42(2,3)4)48-34(52)22-57-18-17-44-37(53)28-12-14-29(15-13-28)38(54)49-41-47-32(23-58-41)31-7-5-6-16-43-31/h5-16,23-24,30,33,36,51H,17-22H2,1-4H3,(H,44,53)(H,45,55)(H,48,52)(H,47,49,54)/t30-,33?,36+/m0/s1
• InChIKey: BSUUAAROFYVCJG-BNJAKVFBSA-N
• XLogP: 4.44
• TPSA: 204.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide (CID 176676354) is 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCNC(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C(C)(C)C)cc1.

What is the InChIKey of 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

The InChIKey is BSUUAAROFYVCJG-BNJAKVFBSA-N. The full InChI is InChI=1S/C42H46N8O7S2/c1-25-35(59-24-46-25)27-10-8-26(9-11-27)20-45-39(55)33-19-30(51)21-50(33)40(56)36(42(2,3)4)48-34(52)22-57-18-17-44-37(53)28-12-14-29(15-13-28)38(54)49-41-47-32(23-58-41)31-7-5-6-16-43-31/h5-16,23-24,30,33,36,51H,17-22H2,1-4H3,(H,44,53)(H,45,55)(H,48,52)(H,47,49,54)/t30-,33?,36+/m0/s1.

What are the key properties of 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide?

1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide has a molecular weight of 839.01 g/mol, XLogP of 4.44, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[[(2S)-1-[(4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 176676354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).