(2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H57N11O6S — CID 155048011

IUPAC(2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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)CCCCC(=O)N2CCN(c3ccc(-c4ncc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C48H57N11O6S/c1-31-43(66-30-52-31)34-13-11-32(12-14-34)25-51-46(63)38-24-36(60)28-58(38)47(64)44(48(2,3)4)54-40(61)9-5-6-10-41(62)57-21-19-56(20-22-57)35-17-15-33(16-18-35)42-45-55-53-29-59(45)39(27-50-42)49-26-37-8-7-23-65-37/h7-8,11-18,23,27,29-30,36,38,44,49,60H,5-6,9-10,19-22,24-26,28H2,1-4H3,(H,51,63)(H,54,61)/t36-,38+,44-/m1/s1
InChIKeyKKCNAAWVPXACPB-VNOLADKUSA-N
MW916.12 g/mol
LogP5.45
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155048011) has the molecular formula C48H57N11O6S and a molecular weight of 916.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155048011
Molecular FormulaC48H57N11O6S
Molecular Weight916.12 g/mol
Exact Mass915.42
IUPAC Name(2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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)CCCCC(=O)N2CCN(c3ccc(-c4ncc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C48H57N11O6S/c1-31-43(66-30-52-31)34-13-11-32(12-14-34)25-51-46(63)38-24-36(60)28-58(38)47(64)44(48(2,3)4)54-40(61)9-5-6-10-41(62)57-21-19-56(20-22-57)35-17-15-33(16-18-35)42-45-55-53-29-59(45)39(27-50-42)49-26-37-8-7-23-65-37/h7-8,11-18,23,27,29-30,36,38,44,49,60H,5-6,9-10,19-22,24-26,28H2,1-4H3,(H,51,63)(H,54,61)/t36-,38+,44-/m1/s1
InChIKeyKKCNAAWVPXACPB-VNOLADKUSA-N
XLogP5.45
TPSA203.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.12
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155048011) is (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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)CCCCC(=O)N2CCN(c3ccc(-c4ncc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KKCNAAWVPXACPB-VNOLADKUSA-N. The full InChI is InChI=1S/C48H57N11O6S/c1-31-43(66-30-52-31)34-13-11-32(12-14-34)25-51-46(63)38-24-36(60)28-58(38)47(64)44(48(2,3)4)54-40(61)9-5-6-10-41(62)57-21-19-56(20-22-57)35-17-15-33(16-18-35)42-45-55-53-29-59(45)39(27-50-42)49-26-37-8-7-23-65-37/h7-8,11-18,23,27,29-30,36,38,44,49,60H,5-6,9-10,19-22,24-26,28H2,1-4H3,(H,51,63)(H,54,61)/t36-,38+,44-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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 916.12 g/mol, XLogP of 5.45, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexanoyl]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 155048011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).