1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C42H51N7O7S — CID 138573576

IUPAC1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)[C@@H](NC(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1
InChIInChI=1S/C42H51N7O7S/c1-25-35(57-24-45-25)27-17-15-26(16-18-27)23-44-37(52)30-13-10-22-48(30)41(56)36(42(2,3)4)46-32(50)14-7-5-6-8-21-43-29-12-9-11-28-34(29)40(55)49(39(28)54)31-19-20-33(51)47-38(31)53/h9,11-12,15-18,24,30-31,36,43H,5-8,10,13-14,19-23H2,1-4H3,(H,44,52)(H,46,50)(H,47,51,53)/t30?,31?,36-/m1/s1
InChIKeyBYDPUTQWJCHRBT-JCQDHZIVSA-N
MW797.98 g/mol
LogP4.72
Rot. Bonds15

About 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138573576) has the molecular formula C42H51N7O7S and a molecular weight of 797.98 g/mol. Its IUPAC name is 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID138573576
Molecular FormulaC42H51N7O7S
Molecular Weight797.98 g/mol
Exact Mass797.36
IUPAC Name1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)[C@@H](NC(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1
InChIInChI=1S/C42H51N7O7S/c1-25-35(57-24-45-25)27-17-15-26(16-18-27)23-44-37(52)30-13-10-22-48(30)41(56)36(42(2,3)4)46-32(50)14-7-5-6-8-21-43-29-12-9-11-28-34(29)40(55)49(39(28)54)31-19-20-33(51)47-38(31)53/h9,11-12,15-18,24,30-31,36,43H,5-8,10,13-14,19-23H2,1-4H3,(H,44,52)(H,46,50)(H,47,51,53)/t30?,31?,36-/m1/s1
InChIKeyBYDPUTQWJCHRBT-JCQDHZIVSA-N
XLogP4.72
TPSA186.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.98
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138573574
(2S,4R)-1-[(2S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156857734
1-[2-[[2-[4-[5-[[2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167117381
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171837534
[7-[[(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]-7-oxoheptyl]carbamic acid
CID 138694539
1-[2-[11-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167117430
1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane
CID 145127169
tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate
CID 170976726
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 123596554
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156755380
1-[2-(6-formamidohexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166823471

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138573576) is 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)[C@@H](NC(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BYDPUTQWJCHRBT-JCQDHZIVSA-N. The full InChI is InChI=1S/C42H51N7O7S/c1-25-35(57-24-45-25)27-17-15-26(16-18-27)23-44-37(52)30-13-10-22-48(30)41(56)36(42(2,3)4)46-32(50)14-7-5-6-8-21-43-29-12-9-11-28-34(29)40(55)49(39(28)54)31-19-20-33(51)47-38(31)53/h9,11-12,15-18,24,30-31,36,43H,5-8,10,13-14,19-23H2,1-4H3,(H,44,52)(H,46,50)(H,47,51,53)/t30?,31?,36-/m1/s1.
What are the key properties of 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 797.98 g/mol, XLogP of 4.72, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138573576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).