1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid

C61H75N13O13 — CID 158481902

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCC(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCCCCNC(=O)NCCOCCOCCN)cccc12
InChIInChI=1S/C36H50N8O7.C25H25N5O6/c1-26-25-43(33(46)27-10-5-4-6-11-27)18-19-44(26)34(47)32(45)29-24-41-31-28(29)12-9-13-30(31)42-36(49)39-16-8-3-2-7-15-38-35(48)40-17-21-51-23-22-50-20-14-37;1-15-14-29(23(34)16-6-3-2-4-7-16)10-11-30(15)24(35)22(33)18-12-26-21-17(18)8-5-9-19(21)28-25(36)27-13-20(31)32/h4-6,9-13,24,26,41H,2-3,7-8,14-23,25,37H2,1H3,(H2,38,40,48)(H2,39,42,49);2-9,12,15,26H,10-11,13-14H2,1H3,(H,31,32)(H2,27,28,36)/t26-;15-/m11/s1
InChIKeyHHPQZYWEYWRQPX-PCSOJGTGSA-N
MW1198.35 g/mol
LogP4.63
Rot. Bonds25

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid (PubChem CID 158481902) has the molecular formula C61H75N13O13 and a molecular weight of 1198.35 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid
PubChem CID158481902
Molecular FormulaC61H75N13O13
Molecular Weight1198.35 g/mol
Exact Mass1197.56
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCC(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCCCCNC(=O)NCCOCCOCCN)cccc12
InChIInChI=1S/C36H50N8O7.C25H25N5O6/c1-26-25-43(33(46)27-10-5-4-6-11-27)18-19-44(26)34(47)32(45)29-24-41-31-28(29)12-9-13-30(31)42-36(49)39-16-8-3-2-7-15-38-35(48)40-17-21-51-23-22-50-20-14-37;1-15-14-29(23(34)16-6-3-2-4-7-16)10-11-30(15)24(35)22(33)18-12-26-21-17(18)8-5-9-19(21)28-25(36)27-13-20(31)32/h4-6,9-13,24,26,41H,2-3,7-8,14-23,25,37H2,1H3,(H2,38,40,48)(H2,39,42,49);2-9,12,15,26H,10-11,13-14H2,1H3,(H,31,32)(H2,27,28,36)/t26-;15-/m11/s1
InChIKeyHHPQZYWEYWRQPX-PCSOJGTGSA-N
XLogP4.63
TPSA352.13 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.35
LogP ≤ 54.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid with MolForge

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea
CID 159639091
[3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
CID 77404304
N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide
CID 123844574
3-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-4-oxobutanoic acid
CID 56836879
(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid
CID 56835876
2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid
CID 162063879
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine
CID 123405744
1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane
CID 142160286
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 70934763

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid (CID 158481902) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCC(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCCCCNC(=O)NCCOCCOCCN)cccc12.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid?
The InChIKey is HHPQZYWEYWRQPX-PCSOJGTGSA-N. The full InChI is InChI=1S/C36H50N8O7.C25H25N5O6/c1-26-25-43(33(46)27-10-5-4-6-11-27)18-19-44(26)34(47)32(45)29-24-41-31-28(29)12-9-13-30(31)42-36(49)39-16-8-3-2-7-15-38-35(48)40-17-21-51-23-22-50-20-14-37;1-15-14-29(23(34)16-6-3-2-4-7-16)10-11-30(15)24(35)22(33)18-12-26-21-17(18)8-5-9-19(21)28-25(36)27-13-20(31)32/h4-6,9-13,24,26,41H,2-3,7-8,14-23,25,37H2,1H3,(H2,38,40,48)(H2,39,42,49);2-9,12,15,26H,10-11,13-14H2,1H3,(H,31,32)(H2,27,28,36)/t26-;15-/m11/s1.
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid?
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid has a molecular weight of 1198.35 g/mol, XLogP of 4.63, 25 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 158481902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).