(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H63N9O11S — CID 165414342

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 165414342) has the molecular formula C51H63N9O11S and a molecular weight of 1010.18 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165414342
• Molecular Formula: C51H63N9O11S
• Molecular Weight: 1010.18 g/mol
• Exact Mass: 1009.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(COc3ccc4oc(N5CCn6ccnc6C5)nc4c3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H63N9O11S/c1-34-46(72-33-55-34)36-7-5-35(6-8-36)27-54-48(63)42-25-38(61)29-60(42)49(64)47(51(2,3)4)57-45(62)32-68-22-21-66-18-17-65-19-20-67-23-24-69-40-10-9-37(53-28-40)31-70-39-11-12-43-41(26-39)56-50(71-43)59-16-15-58-14-13-52-44(58)30-59/h5-14,26,28,33,38,42,47,61H,15-25,27,29-32H2,1-4H3,(H,54,63)(H,57,62)/t38-,42+,47-/m1/s1
• InChIKey: IFEXEPSQUKZRMQ-VJXNDNPNSA-N
• XLogP: 4.70
• TPSA: 226.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.18
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 165414342) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(COc3ccc4oc(N5CCn6ccnc6C5)nc4c3)nc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IFEXEPSQUKZRMQ-VJXNDNPNSA-N. The full InChI is InChI=1S/C51H63N9O11S/c1-34-46(72-33-55-34)36-7-5-35(6-8-36)27-54-48(63)42-25-38(61)29-60(42)49(64)47(51(2,3)4)57-45(62)32-68-22-21-66-18-17-65-19-20-67-23-24-69-40-10-9-37(53-28-40)31-70-39-11-12-43-41(26-39)56-50(71-43)59-16-15-58-14-13-52-44(58)30-59/h5-14,26,28,33,38,42,47,61H,15-25,27,29-32H2,1-4H3,(H,54,63)(H,57,62)/t38-,42+,47-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1010.18 g/mol, XLogP of 4.70, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165414342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).