2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide

C57H84N10O11 — CID 138726435

IUPAC2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide
SMILESCCCCC[C@H](NC(=O)C1CCCC1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCC1NC(C)=O)C(=O)NC1CCCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C57H84N10O11/c1-3-4-5-16-46(55(76)61-43-19-10-14-40(43)53(74)66-48(50(59)71)31-34-22-26-36(69)27-23-34)64-52(73)39-13-9-21-45(39)63-57(78)49(32-35-24-28-37(70)29-25-35)67-54(75)41-15-11-20-44(41)62-56(77)47(17-6-7-30-58)65-51(72)38-12-8-18-42(38)60-33(2)68/h22-29,38-49,69-70H,3-21,30-32,58H2,1-2H3,(H2,59,71)(H,60,68)(H,61,76)(H,62,77)(H,63,78)(H,64,73)(H,65,72)(H,66,74)(H,67,75)/t38?,39?,40?,41?,42?,43?,44?,45?,46-,47-,48-,49-/m0/s1
InChIKeySDHWNQVBBYREDX-NUUDQDKHSA-N
MW1085.36 g/mol
LogP2.18
Rot. Bonds28

About 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide

2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide (PubChem CID 138726435) has the molecular formula C57H84N10O11 and a molecular weight of 1085.36 g/mol. Its IUPAC name is 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide
PubChem CID138726435
Molecular FormulaC57H84N10O11
Molecular Weight1085.36 g/mol
Exact Mass1084.63
IUPAC Name2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide
SMILESCCCCC[C@H](NC(=O)C1CCCC1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCC1NC(C)=O)C(=O)NC1CCCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C57H84N10O11/c1-3-4-5-16-46(55(76)61-43-19-10-14-40(43)53(74)66-48(50(59)71)31-34-22-26-36(69)27-23-34)64-52(73)39-13-9-21-45(39)63-57(78)49(32-35-24-28-37(70)29-25-35)67-54(75)41-15-11-20-44(41)62-56(77)47(17-6-7-30-58)65-51(72)38-12-8-18-42(38)60-33(2)68/h22-29,38-49,69-70H,3-21,30-32,58H2,1-2H3,(H2,59,71)(H,60,68)(H,61,76)(H,62,77)(H,63,78)(H,64,73)(H,65,72)(H,66,74)(H,67,75)/t38?,39?,40?,41?,42?,43?,44?,45?,46-,47-,48-,49-/m0/s1
InChIKeySDHWNQVBBYREDX-NUUDQDKHSA-N
XLogP2.18
TPSA342.37 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.36
LogP ≤ 52.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-[[(2S)-2-[[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide
CID 58060914
(1S)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;(1S)-2-acetamido-N-[6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;methane
CID 158930383
(6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid
CID 59600020
(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
CID 25028365
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 25027929
trans-(1S,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 24906157
cis-(1R,2S)-N-[(2S)-1-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 53320159
cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 51350681
trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide
CID 102280327
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S,2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]cyclobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 91898569
(4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate
CID 59600014
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide (CID 138726435) is 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide is CCCCC[C@H](NC(=O)C1CCCC1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCC1NC(C)=O)C(=O)NC1CCCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is SDHWNQVBBYREDX-NUUDQDKHSA-N. The full InChI is InChI=1S/C57H84N10O11/c1-3-4-5-16-46(55(76)61-43-19-10-14-40(43)53(74)66-48(50(59)71)31-34-22-26-36(69)27-23-34)64-52(73)39-13-9-21-45(39)63-57(78)49(32-35-24-28-37(70)29-25-35)67-54(75)41-15-11-20-44(41)62-56(77)47(17-6-7-30-58)65-51(72)38-12-8-18-42(38)60-33(2)68/h22-29,38-49,69-70H,3-21,30-32,58H2,1-2H3,(H2,59,71)(H,60,68)(H,61,76)(H,62,77)(H,63,78)(H,64,73)(H,65,72)(H,66,74)(H,67,75)/t38?,39?,40?,41?,42?,43?,44?,45?,46-,47-,48-,49-/m0/s1.
What are the key properties of 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide?
2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 1085.36 g/mol, XLogP of 2.18, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 138726435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).