benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one

C52H90N10O15 — CID 157493680

IUPACbenzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCCN(C)C(=O)OCc1ccccc1.CNCCNCC(=O)COCCOCCOCCNC.CNCCOCCOCCOCC(=O)O
InChIInChI=1S/C30H42N6O6.C13H29N3O4.C9H19NO5/c1-21(2)16-24(35-29(40)25(34-26(37)18-31)17-22-10-6-4-7-11-22)28(39)33-19-27(38)32-14-15-36(3)30(41)42-20-23-12-8-5-9-13-23;1-14-3-4-16-11-13(17)12-20-10-9-19-8-7-18-6-5-15-2;1-10-2-3-13-4-5-14-6-7-15-8-9(11)12/h4-13,21,24-25H,14-20,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40);14-16H,3-12H2,1-2H3;10H,2-8H2,1H3,(H,11,12)
InChIKeyBXOMIXAMAFDZGI-UHFFFAOYSA-N
MW1095.35 g/mol
LogP-1.32
Rot. Bonds43

About benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one

benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one (PubChem CID 157493680) has the molecular formula C52H90N10O15 and a molecular weight of 1095.35 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one
PubChem CID157493680
Molecular FormulaC52H90N10O15
Molecular Weight1095.35 g/mol
Exact Mass1094.66
IUPAC Namebenzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCCN(C)C(=O)OCc1ccccc1.CNCCNCC(=O)COCCOCCOCCNC.CNCCOCCOCCOCC(=O)O
InChIInChI=1S/C30H42N6O6.C13H29N3O4.C9H19NO5/c1-21(2)16-24(35-29(40)25(34-26(37)18-31)17-22-10-6-4-7-11-22)28(39)33-19-27(38)32-14-15-36(3)30(41)42-20-23-12-8-5-9-13-23;1-14-3-4-16-11-13(17)12-20-10-9-19-8-7-18-6-5-15-2;1-10-2-3-13-4-5-14-6-7-15-8-9(11)12/h4-13,21,24-25H,14-20,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40);14-16H,3-12H2,1-2H3;10H,2-8H2,1H3,(H,11,12)
InChIKeyBXOMIXAMAFDZGI-UHFFFAOYSA-N
XLogP-1.32
TPSA329.83 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.35
LogP ≤ 5-1.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one with MolForge

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Related Compounds

benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate
CID 135210591
benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 22871596
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-N-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-2-oxoethyl]-4-methylpentanamide
CID 167243939
2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetic acid
CID 16724594
benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131714621
benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 131719971
dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 155033844
2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid
CID 54174764
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 25148256
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one?
The IUPAC name of benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one (CID 157493680) is benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one.
What is the SMILES notation for benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one?
The canonical SMILES for benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCCN(C)C(=O)OCc1ccccc1.CNCCNCC(=O)COCCOCCOCCNC.CNCCOCCOCCOCC(=O)O.
What is the InChIKey of benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one?
The InChIKey is BXOMIXAMAFDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6.C13H29N3O4.C9H19NO5/c1-21(2)16-24(35-29(40)25(34-26(37)18-31)17-22-10-6-4-7-11-22)28(39)33-19-27(38)32-14-15-36(3)30(41)42-20-23-12-8-5-9-13-23;1-14-3-4-16-11-13(17)12-20-10-9-19-8-7-18-6-5-15-2;1-10-2-3-13-4-5-14-6-7-15-8-9(11)12/h4-13,21,24-25H,14-20,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40);14-16H,3-12H2,1-2H3;10H,2-8H2,1H3,(H,11,12).
What are the key properties of benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one?
benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one has a molecular weight of 1095.35 g/mol, XLogP of -1.32, 43 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]-N-methylcarbamate;2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetic acid;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-3-[2-(methylamino)ethylamino]propan-2-one is sourced from PubChem (CID 157493680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).