(2S,4R)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H59N9O10S — CID 155091502

IUPAC(2S,4R)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2ccc(COc3ccc4oc(N5CCn6ccnc6C5)nc4c3)nc2)C(C)(C)C)cc1
InChIInChI=1S/C49H59N9O10S/c1-32-44(69-31-53-32)34-7-5-33(6-8-34)25-52-46(61)40-23-36(59)27-58(40)47(62)45(49(2,3)4)55-43(60)30-65-20-19-63-17-18-64-21-22-66-38-10-9-35(51-26-38)29-67-37-11-12-41-39(24-37)54-48(68-41)57-16-15-56-14-13-50-42(56)28-57/h5-14,24,26,31,36,40,45,59H,15-23,25,27-30H2,1-4H3,(H,52,61)(H,55,60)/t36-,40+,45-/m1/s1
InChIKeyQPZXFZOVBKXMCA-VTYXGMTLSA-N
MW966.13 g/mol
LogP4.69
Rot. Bonds22

About (2S,4R)-1-[(2S)-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]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-[[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155091502) has the molecular formula C49H59N9O10S and a molecular weight of 966.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-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]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-[[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155091502
Molecular FormulaC49H59N9O10S
Molecular Weight966.13 g/mol
Exact Mass965.41
IUPAC Name(2S,4R)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2ccc(COc3ccc4oc(N5CCn6ccnc6C5)nc4c3)nc2)C(C)(C)C)cc1
InChIInChI=1S/C49H59N9O10S/c1-32-44(69-31-53-32)34-7-5-33(6-8-34)25-52-46(61)40-23-36(59)27-58(40)47(62)45(49(2,3)4)55-43(60)30-65-20-19-63-17-18-64-21-22-66-38-10-9-35(51-26-38)29-67-37-11-12-41-39(24-37)54-48(68-41)57-16-15-56-14-13-50-42(56)28-57/h5-14,24,26,31,36,40,45,59H,15-23,25,27-30H2,1-4H3,(H,52,61)(H,55,60)/t36-,40+,45-/m1/s1
InChIKeyQPZXFZOVBKXMCA-VTYXGMTLSA-N
XLogP4.69
TPSA217.76 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.13
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-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]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-[[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155091502) is (2S,4R)-1-[(2S)-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]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-[[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]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-[[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]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)COCCOCCOCCOc2ccc(COc3ccc4oc(N5CCn6ccnc6C5)nc4c3)nc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QPZXFZOVBKXMCA-VTYXGMTLSA-N. The full InChI is InChI=1S/C49H59N9O10S/c1-32-44(69-31-53-32)34-7-5-33(6-8-34)25-52-46(61)40-23-36(59)27-58(40)47(62)45(49(2,3)4)55-43(60)30-65-20-19-63-17-18-64-21-22-66-38-10-9-35(51-26-38)29-67-37-11-12-41-39(24-37)54-48(68-41)57-16-15-56-14-13-50-42(56)28-57/h5-14,24,26,31,36,40,45,59H,15-23,25,27-30H2,1-4H3,(H,52,61)(H,55,60)/t36-,40+,45-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-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]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-[[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]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 966.13 g/mol, XLogP of 4.69, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-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]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 155091502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).