(2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H70N10O9S — CID 157317425

IUPAC(2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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)CCOCCCC(=O)CC[C@H](N)C(=O)CCc2ccc(-c3cnc(N)c(C(=O)Cc4cnccc4N4CCOCC4)n3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C56H70N10O9S/c1-35-51(76-34-62-35)39-14-9-37(10-15-39)30-61-54(72)46-29-42(68)33-66(46)55(73)52(56(2,3)4)64-49(71)20-25-74-24-5-6-41(67)16-17-43(57)47(69)18-11-36-7-12-38(13-8-36)44-32-60-53(58)50(63-44)48(70)28-40-31-59-21-19-45(40)65-22-26-75-27-23-65/h7-10,12-15,19,21,31-32,34,42-43,46,52,68H,5-6,11,16-18,20,22-30,33,57H2,1-4H3,(H2,58,60)(H,61,72)(H,64,71)/t42-,43+,46+,52-/m1/s1
InChIKeyDQEMVSVVDMXGKW-LTWYWTFISA-N
MW1059.30 g/mol
LogP4.99
Rot. Bonds25

About (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 157317425) has the molecular formula C56H70N10O9S and a molecular weight of 1059.30 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID157317425
Molecular FormulaC56H70N10O9S
Molecular Weight1059.30 g/mol
Exact Mass1058.50
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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)CCOCCCC(=O)CC[C@H](N)C(=O)CCc2ccc(-c3cnc(N)c(C(=O)Cc4cnccc4N4CCOCC4)n3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C56H70N10O9S/c1-35-51(76-34-62-35)39-14-9-37(10-15-39)30-61-54(72)46-29-42(68)33-66(46)55(73)52(56(2,3)4)64-49(71)20-25-74-24-5-6-41(67)16-17-43(57)47(69)18-11-36-7-12-38(13-8-36)44-32-60-53(58)50(63-44)48(70)28-40-31-59-21-19-45(40)65-22-26-75-27-23-65/h7-10,12-15,19,21,31-32,34,42-43,46,52,68H,5-6,11,16-18,20,22-30,33,57H2,1-4H3,(H2,58,60)(H,61,72)(H,64,71)/t42-,43+,46+,52-/m1/s1
InChIKeyDQEMVSVVDMXGKW-LTWYWTFISA-N
XLogP4.99
TPSA275.25 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.30
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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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Related Compounds

(2S)-2-amino-N-[[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]methyl]-N'-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethyl]pentanediamide
CID 137356783
(2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138693745
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292823
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139445210
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155124894
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175832034
(2S,4R)-1-[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292702
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 172909784
(2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride
CID 175840527
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 160848043
(2S,4R)-1-[3,3-dimethyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170429651
(2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 167564397

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 157317425) is (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-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)CCOCCCC(=O)CC[C@H](N)C(=O)CCc2ccc(-c3cnc(N)c(C(=O)Cc4cnccc4N4CCOCC4)n3)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DQEMVSVVDMXGKW-LTWYWTFISA-N. The full InChI is InChI=1S/C56H70N10O9S/c1-35-51(76-34-62-35)39-14-9-37(10-15-39)30-61-54(72)46-29-42(68)33-66(46)55(73)52(56(2,3)4)64-49(71)20-25-74-24-5-6-41(67)16-17-43(57)47(69)18-11-36-7-12-38(13-8-36)44-32-60-53(58)50(63-44)48(70)28-40-31-59-21-19-45(40)65-22-26-75-27-23-65/h7-10,12-15,19,21,31-32,34,42-43,46,52,68H,5-6,11,16-18,20,22-30,33,57H2,1-4H3,(H2,58,60)(H,61,72)(H,64,71)/t42-,43+,46+,52-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1059.30 g/mol, XLogP of 4.99, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[(7S)-7-amino-10-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4,8-dioxodecoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157317425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).