N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C47H74N10O17 — CID 174351554

IUPACN-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESNC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCNCC(CC(N)=O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C47H74N10O17/c48-38(58)28-36(55-41(61)9-5-2-6-14-57-45(65)10-11-46(57)66)29-50-13-16-69-18-20-71-22-24-73-26-25-72-23-21-70-19-17-68-15-12-40(60)51-30-42(62)52-32-44(64)56-37(27-35-7-3-1-4-8-35)47(67)53-31-43(63)54-34-74-33-39(49)59/h1,3-4,7-8,10-11,36-37,50H,2,5-6,9,12-34H2,(H2,48,58)(H2,49,59)(H,51,60)(H,52,62)(H,53,67)(H,54,63)(H,55,61)(H,56,64)/t36?,37-/m0/s1
InChIKeyIUXYNDCFMYHOPY-RWXFGYRSSA-N
MW1051.16 g/mol
LogP-4.44
Rot. Bonds46

About N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 174351554) has the molecular formula C47H74N10O17 and a molecular weight of 1051.16 g/mol. Its IUPAC name is N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID174351554
Molecular FormulaC47H74N10O17
Molecular Weight1051.16 g/mol
Exact Mass1050.52
IUPAC NameN-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESNC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCNCC(CC(N)=O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C47H74N10O17/c48-38(58)28-36(55-41(61)9-5-2-6-14-57-45(65)10-11-46(57)66)29-50-13-16-69-18-20-71-22-24-73-26-25-72-23-21-70-19-17-68-15-12-40(60)51-30-42(62)52-32-44(64)56-37(27-35-7-3-1-4-8-35)47(67)53-31-43(63)54-34-74-33-39(49)59/h1,3-4,7-8,10-11,36-37,50H,2,5-6,9,12-34H2,(H2,48,58)(H2,49,59)(H,51,60)(H,52,62)(H,53,67)(H,54,63)(H,55,61)(H,56,64)/t36?,37-/m0/s1
InChIKeyIUXYNDCFMYHOPY-RWXFGYRSSA-N
XLogP-4.44
TPSA374.80 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.16
LogP ≤ 5-4.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Related Compounds

N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 171831100
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
(2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 163601812
3-N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]benzene-1,3-dicarboxamide
CID 174352864
(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 174223868
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
[2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate
CID 170090614
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629
(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170120296

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 174351554) is N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCNCC(CC(N)=O)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is IUXYNDCFMYHOPY-RWXFGYRSSA-N. The full InChI is InChI=1S/C47H74N10O17/c48-38(58)28-36(55-41(61)9-5-2-6-14-57-45(65)10-11-46(57)66)29-50-13-16-69-18-20-71-22-24-73-26-25-72-23-21-70-19-17-68-15-12-40(60)51-30-42(62)52-32-44(64)56-37(27-35-7-3-1-4-8-35)47(67)53-31-43(63)54-34-74-33-39(49)59/h1,3-4,7-8,10-11,36-37,50H,2,5-6,9,12-34H2,(H2,48,58)(H2,49,59)(H,51,60)(H,52,62)(H,53,67)(H,54,63)(H,55,61)(H,56,64)/t36?,37-/m0/s1.
What are the key properties of N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1051.16 g/mol, XLogP of -4.44, 46 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 174351554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).