N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C52H75N9O8S — CID 144873935

IUPACN-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCNCCCC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC1(c2ccc(CSNC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C(NC)C(C)(C)c3ccccc3)C(C)(C)C)cc2)CC1
InChIInChI=1S/C52H75N9O8S/c1-35(27-32-60(9)49(69)45(50(2,3)4)57-48(68)44(54-8)51(5,6)37-17-12-10-13-18-37)46(66)59-70-34-36-21-23-38(24-22-36)52(28-29-52)58-47(67)39(19-16-30-53-7)56-41(63)33-55-40(62)20-14-11-15-31-61-42(64)25-26-43(61)65/h10,12-13,17-18,21-27,39,44-45,53-54H,11,14-16,19-20,28-34H2,1-9H3,(H,55,62)(H,56,63)(H,57,68)(H,58,67)(H,59,66)/b35-27+
InChIKeyFTEIBRYYNDEAJT-ROMHNNFLSA-N
MW986.29 g/mol
LogP3.64
Rot. Bonds28

About N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 144873935) has the molecular formula C52H75N9O8S and a molecular weight of 986.29 g/mol. Its IUPAC name is N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound NameN-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID144873935
Molecular FormulaC52H75N9O8S
Molecular Weight986.29 g/mol
Exact Mass985.55
IUPAC NameN-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCNCCCC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC1(c2ccc(CSNC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C(NC)C(C)(C)c3ccccc3)C(C)(C)C)cc2)CC1
InChIInChI=1S/C52H75N9O8S/c1-35(27-32-60(9)49(69)45(50(2,3)4)57-48(68)44(54-8)51(5,6)37-17-12-10-13-18-37)46(66)59-70-34-36-21-23-38(24-22-36)52(28-29-52)58-47(67)39(19-16-30-53-7)56-41(63)33-55-40(62)20-14-11-15-31-61-42(64)25-26-43(61)65/h10,12-13,17-18,21-27,39,44-45,53-54H,11,14-16,19-20,28-34H2,1-9H3,(H,55,62)(H,56,63)(H,57,68)(H,58,67)(H,59,66)/b35-27+
InChIKeyFTEIBRYYNDEAJT-ROMHNNFLSA-N
XLogP3.64
TPSA227.25 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.29
LogP ≤ 53.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

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Related Compounds

(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 167137399
(2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 155038931
tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate
CID 155038907
tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate
CID 155038282
(2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
CID 155038797
(2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid
CID 166894865
N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane
CID 144873918
tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate
CID 155038901
(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 167058657
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877289
2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
CID 154937974
(4S)-5-[2-[[3-(2-carboxyethylsulfanyl)-4-oxobutanoyl]-methylamino]ethylamino]-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid
CID 167137549

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 144873935) is N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CNCCCC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC1(c2ccc(CSNC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C(NC)C(C)(C)c3ccccc3)C(C)(C)C)cc2)CC1.
What is the InChIKey of N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is FTEIBRYYNDEAJT-ROMHNNFLSA-N. The full InChI is InChI=1S/C52H75N9O8S/c1-35(27-32-60(9)49(69)45(50(2,3)4)57-48(68)44(54-8)51(5,6)37-17-12-10-13-18-37)46(66)59-70-34-36-21-23-38(24-22-36)52(28-29-52)58-47(67)39(19-16-30-53-7)56-41(63)33-55-40(62)20-14-11-15-31-61-42(64)25-26-43(61)65/h10,12-13,17-18,21-27,39,44-45,53-54H,11,14-16,19-20,28-34H2,1-9H3,(H,55,62)(H,56,63)(H,57,68)(H,58,67)(H,59,66)/b35-27+.
What are the key properties of N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 986.29 g/mol, XLogP of 3.64, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[[4-[1-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-(methylamino)pentanoyl]amino]cyclopropyl]phenyl]methylsulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 144873935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).