(2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H62N12O7S — CID 162489476

IUPAC(2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Nc3ccc(C(=O)NCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3OC)ncc1-2
InChIInChI=1S/C51H62N12O7S/c1-8-37-42-45(52-6)56-28-62(42)39-25-55-50(60-46(39)63(37)34-12-9-10-13-34)58-36-19-18-33(22-40(36)69-7)47(66)53-20-11-21-70-27-41(65)59-44(51(3,4)5)49(68)61-26-35(64)23-38(61)48(67)54-24-31-14-16-32(17-15-31)43-30(2)57-29-71-43/h14-19,22,25,28-29,34-35,37-38,44,64H,8-13,20-21,23-24,26-27H2,1-5,7H3,(H,53,66)(H,54,67)(H,59,65)(H,55,58,60)/t35-,37-,38+,44-/m1/s1
InChIKeyRADVPXHAMXMUKY-JKVMKULHSA-N
MW987.20 g/mol
LogP6.56
Rot. Bonds18

About (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162489476) has the molecular formula C51H62N12O7S and a molecular weight of 987.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162489476
Molecular FormulaC51H62N12O7S
Molecular Weight987.20 g/mol
Exact Mass986.46
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Nc3ccc(C(=O)NCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3OC)ncc1-2
InChIInChI=1S/C51H62N12O7S/c1-8-37-42-45(52-6)56-28-62(42)39-25-55-50(60-46(39)63(37)34-12-9-10-13-34)58-36-19-18-33(22-40(36)69-7)47(66)53-20-11-21-70-27-41(65)59-44(51(3,4)5)49(68)61-26-35(64)23-38(61)48(67)54-24-31-14-16-32(17-15-31)43-30(2)57-29-71-43/h14-19,22,25,28-29,34-35,37-38,44,64H,8-13,20-21,23-24,26-27H2,1-5,7H3,(H,53,66)(H,54,67)(H,59,65)(H,55,58,60)/t35-,37-,38+,44-/m1/s1
InChIKeyRADVPXHAMXMUKY-JKVMKULHSA-N
XLogP6.56
TPSA222.42 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.20
LogP ≤ 56.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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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Related Compounds

(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]ethoxy]ethylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166868766
(2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166868786
(2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138694035
(2S,4R)-1-[2-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167094076
2-[2-[2-[2-[2-[2-[[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]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 138693615
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157413810
(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 131704494
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292800
(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-[[2-[2-(2-chloroethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292815
(2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172835162
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162489476) is (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Nc3ccc(C(=O)NCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3OC)ncc1-2.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RADVPXHAMXMUKY-JKVMKULHSA-N. The full InChI is InChI=1S/C51H62N12O7S/c1-8-37-42-45(52-6)56-28-62(42)39-25-55-50(60-46(39)63(37)34-12-9-10-13-34)58-36-19-18-33(22-40(36)69-7)47(66)53-20-11-21-70-27-41(65)59-44(51(3,4)5)49(68)61-26-35(64)23-38(61)48(67)54-24-31-14-16-32(17-15-31)43-30(2)57-29-71-43/h14-19,22,25,28-29,34-35,37-38,44,64H,8-13,20-21,23-24,26-27H2,1-5,7H3,(H,53,66)(H,54,67)(H,59,65)(H,55,58,60)/t35-,37-,38+,44-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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 987.20 g/mol, XLogP of 6.56, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[3-[[4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxybenzoyl]amino]propoxy]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 162489476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).