1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate

C49H77N9O13 — CID 155374601

IUPAC1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate
SMILESC=CCC[C@@H](CCCNC(=O)CC[C@@](O)(CC)C(=O)OC(C)N)NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C49H77N9O13/c1-7-9-19-35(20-16-24-51-39(60)22-23-49(69,8-2)47(68)71-33(3)50)56-43(64)31-70-32-55-41(62)29-54-45(66)37(26-34-17-12-10-13-18-34)57-42(63)30-53-40(61)28-52-38(59)21-14-11-15-25-58-44(65)27-36(46(58)67)48(4,5)6/h7,10,12-13,17-18,33,35-37,69H,1,8-9,11,14-16,19-32,50H2,2-6H3,(H,51,60)(H,52,59)(H,53,61)(H,54,66)(H,55,62)(H,56,64)(H,57,63)/t33?,35-,36?,37-,49-/m0/s1
InChIKeyVTHAHTOTZUAVDT-IDYOJMECSA-N
MW1000.20 g/mol
LogP0.25
Rot. Bonds34

About 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate

1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate (PubChem CID 155374601) has the molecular formula C49H77N9O13 and a molecular weight of 1000.20 g/mol. Its IUPAC name is 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Name1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate
PubChem CID155374601
Molecular FormulaC49H77N9O13
Molecular Weight1000.20 g/mol
Exact Mass999.56
IUPAC Name1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate
SMILESC=CCC[C@@H](CCCNC(=O)CC[C@@](O)(CC)C(=O)OC(C)N)NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C49H77N9O13/c1-7-9-19-35(20-16-24-51-39(60)22-23-49(69,8-2)47(68)71-33(3)50)56-43(64)31-70-32-55-41(62)29-54-45(66)37(26-34-17-12-10-13-18-34)57-42(63)30-53-40(61)28-52-38(59)21-14-11-15-25-58-44(65)27-36(46(58)67)48(4,5)6/h7,10,12-13,17-18,33,35-37,69H,1,8-9,11,14-16,19-32,50H2,2-6H3,(H,51,60)(H,52,59)(H,53,61)(H,54,66)(H,55,62)(H,56,64)(H,57,63)/t33?,35-,36?,37-,49-/m0/s1
InChIKeyVTHAHTOTZUAVDT-IDYOJMECSA-N
XLogP0.25
TPSA322.86 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.20
LogP ≤ 50.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate with MolForge

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Related Compounds

6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 166850160
N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 163910303
6-(3-tert-butyl-2,5-dioxopyrrolidin-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 170265466
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 162477743
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[1-[[2-(2,2-dimethylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 177087448
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]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
CID 134409147
6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-[[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170038712
2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 167240362
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide
CID 163491657
[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
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

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate?
The IUPAC name of 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate (CID 155374601) is 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate.
What is the SMILES notation for 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate?
The canonical SMILES for 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate is C=CCC[C@@H](CCCNC(=O)CC[C@@](O)(CC)C(=O)OC(C)N)NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O.
What is the InChIKey of 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate?
The InChIKey is VTHAHTOTZUAVDT-IDYOJMECSA-N. The full InChI is InChI=1S/C49H77N9O13/c1-7-9-19-35(20-16-24-51-39(60)22-23-49(69,8-2)47(68)71-33(3)50)56-43(64)31-70-32-55-41(62)29-54-45(66)37(26-34-17-12-10-13-18-34)57-42(63)30-53-40(61)28-52-38(59)21-14-11-15-25-58-44(65)27-36(46(58)67)48(4,5)6/h7,10,12-13,17-18,33,35-37,69H,1,8-9,11,14-16,19-32,50H2,2-6H3,(H,51,60)(H,52,59)(H,53,61)(H,54,66)(H,55,62)(H,56,64)(H,57,63)/t33?,35-,36?,37-,49-/m0/s1.
What are the key properties of 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate?
1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate has a molecular weight of 1000.20 g/mol, XLogP of 0.25, 34 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate is sourced from PubChem (CID 155374601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).