N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C40H50N8O4 — CID 67146713

IUPACN-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(C)=O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H50N8O4/c1-23(2)35(43-25(5)49)39(51)47-19-7-9-33(47)37-41-21-31(45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-22-42-38(46-32)34-10-8-20-48(34)40(52)36(24(3)4)44-26(6)50/h11-18,21-24,33-36H,7-10,19-20H2,1-6H3,(H,41,45)(H,42,46)(H,43,49)(H,44,50)/t33-,34-,35-,36-/m0/s1
InChIKeyHJXMFUHNFWSMHD-ZYADHFCISA-N
MW706.89 g/mol
LogP5.78
Rot. Bonds11

About N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 67146713) has the molecular formula C40H50N8O4 and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID67146713
Molecular FormulaC40H50N8O4
Molecular Weight706.89 g/mol
Exact Mass706.40
IUPAC NameN-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(C)=O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H50N8O4/c1-23(2)35(43-25(5)49)39(51)47-19-7-9-33(47)37-41-21-31(45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-22-42-38(46-32)34-10-8-20-48(34)40(52)36(24(3)4)44-26(6)50/h11-18,21-24,33-36H,7-10,19-20H2,1-6H3,(H,41,45)(H,42,46)(H,43,49)(H,44,50)/t33-,34-,35-,36-/m0/s1
InChIKeyHJXMFUHNFWSMHD-ZYADHFCISA-N
XLogP5.78
TPSA156.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide with MolForge

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Related Compounds

CID 25154714
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CID 6918297
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CID 9919153
CID 9919153
CID 25154713
CID 25154713
CID 11093672
CID 11093672
CID 4345065
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CID 44315629
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CID 44413537
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CID 44413577
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CID 44413592
CID 44413592

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 67146713) is N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(C)=O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is HJXMFUHNFWSMHD-ZYADHFCISA-N. The full InChI is InChI=1S/C40H50N8O4/c1-23(2)35(43-25(5)49)39(51)47-19-7-9-33(47)37-41-21-31(45-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-22-42-38(46-32)34-10-8-20-48(34)40(52)36(24(3)4)44-26(6)50/h11-18,21-24,33-36H,7-10,19-20H2,1-6H3,(H,41,45)(H,42,46)(H,43,49)(H,44,50)/t33-,34-,35-,36-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 706.89 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 67146713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).