6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide

C52H89N9O9S — CID 142183681

IUPAC6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide
SMILESCCC(SN)C(=O)N(CCCCCC(=O)N/N=C(\c1ccccc1)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)=O
InChIInChI=1S/C52H89N9O9S/c1-16-34(7)47(59(13)52(68)44(32(3)4)55-50(66)46(33(5)6)58(11)12)40(69-14)31-43(64)61-30-24-27-39(61)48(70-15)35(8)49(65)54-36(9)45(38-25-20-18-21-26-38)57-56-42(63)28-22-19-23-29-60(37(10)62)51(67)41(17-2)71-53/h18,20-21,25-26,32-36,39-41,44,46-48H,16-17,19,22-24,27-31,53H2,1-15H3,(H,54,65)(H,55,66)(H,56,63)/b57-45-/t34?,35?,36?,39?,40?,41?,44-,46?,47?,48?/m0/s1
InChIKeyPZYMHYPTPJOQTM-ADANXLQKSA-N
MW1016.40 g/mol
LogP4.98
Rot. Bonds30

About 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide

6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide (PubChem CID 142183681) has the molecular formula C52H89N9O9S and a molecular weight of 1016.40 g/mol. Its IUPAC name is 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide.

Molecular Properties

Compound Name6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide
PubChem CID142183681
Molecular FormulaC52H89N9O9S
Molecular Weight1016.40 g/mol
Exact Mass1015.65
IUPAC Name6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide
SMILESCCC(SN)C(=O)N(CCCCCC(=O)N/N=C(\c1ccccc1)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)=O
InChIInChI=1S/C52H89N9O9S/c1-16-34(7)47(59(13)52(68)44(32(3)4)55-50(66)46(33(5)6)58(11)12)40(69-14)31-43(64)61-30-24-27-39(61)48(70-15)35(8)49(65)54-36(9)45(38-25-20-18-21-26-38)57-56-42(63)28-22-19-23-29-60(37(10)62)51(67)41(17-2)71-53/h18,20-21,25-26,32-36,39-41,44,46-48H,16-17,19,22-24,27-31,53H2,1-15H3,(H,54,65)(H,55,66)(H,56,63)/b57-45-/t34?,35?,36?,39?,40?,41?,44-,46?,47?,48?/m0/s1
InChIKeyPZYMHYPTPJOQTM-ADANXLQKSA-N
XLogP4.98
TPSA225.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.40
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide with MolForge

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Related Compounds

N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 20777982
N-[(E)-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 89241795
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355144
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355142
N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane
CID 172961722
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-6-phenylhexanoate
CID 91054607
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[(Z)-C-methyl-N-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]carbonimidoyl]benzoate
CID 91032197
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]pentanoate
CID 91352481
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]pentanoate
CID 91196501
(2S)-N-[(3R,4S,5S)-1-[2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 144646753
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
(2S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-amino-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90275446

Frequently Asked Questions

What is the IUPAC name of 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide?
The IUPAC name of 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide (CID 142183681) is 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide.
What is the SMILES notation for 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide?
The canonical SMILES for 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide is CCC(SN)C(=O)N(CCCCCC(=O)N/N=C(\c1ccccc1)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)=O.
What is the InChIKey of 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide?
The InChIKey is PZYMHYPTPJOQTM-ADANXLQKSA-N. The full InChI is InChI=1S/C52H89N9O9S/c1-16-34(7)47(59(13)52(68)44(32(3)4)55-50(66)46(33(5)6)58(11)12)40(69-14)31-43(64)61-30-24-27-39(61)48(70-15)35(8)49(65)54-36(9)45(38-25-20-18-21-26-38)57-56-42(63)28-22-19-23-29-60(37(10)62)51(67)41(17-2)71-53/h18,20-21,25-26,32-36,39-41,44,46-48H,16-17,19,22-24,27-31,53H2,1-15H3,(H,54,65)(H,55,66)(H,56,63)/b57-45-/t34?,35?,36?,39?,40?,41?,44-,46?,47?,48?/m0/s1.
What are the key properties of 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide?
6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide has a molecular weight of 1016.40 g/mol, XLogP of 4.98, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[acetyl(2-aminosulfanylbutanoyl)amino]-N-[(E)-[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]hexanamide is sourced from PubChem (CID 142183681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).