tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate

C25H40N4O7 — CID 90455586

IUPACtert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate
SMILESCC(=O)[C@H](CCCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)NC(=O)COCCOCCN
InChIInChI=1S/C25H40N4O7/c1-18(30)21(29-22(31)17-35-16-15-34-14-12-26)7-5-6-13-27-23(32)19-8-10-20(11-9-19)28-24(33)36-25(2,3)4/h8-11,21H,5-7,12-17,26H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
InChIKeyUFXVZRUZVMYKFA-NRFANRHFSA-N
MW508.62 g/mol
LogP2.00
Rot. Bonds16

About tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate (PubChem CID 90455586) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate
PubChem CID90455586
Molecular FormulaC25H40N4O7
Molecular Weight508.62 g/mol
Exact Mass508.29
IUPAC Nametert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate
SMILESCC(=O)[C@H](CCCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)NC(=O)COCCOCCN
InChIInChI=1S/C25H40N4O7/c1-18(30)21(29-22(31)17-35-16-15-34-14-12-26)7-5-6-13-27-23(32)19-8-10-20(11-9-19)28-24(33)36-25(2,3)4/h8-11,21H,5-7,12-17,26H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
InChIKeyUFXVZRUZVMYKFA-NRFANRHFSA-N
XLogP2.00
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
CID 91463734
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
CID 162051218
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
CID 58427356
tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
CID 135353012
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
CID 152944153
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 135135629
tert-butyl N-[4-(2-methylsulfanylethylcarbamoyl)phenyl]carbamate
CID 60666349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate (CID 90455586) is tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate is CC(=O)[C@H](CCCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)NC(=O)COCCOCCN.
What is the InChIKey of tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate?
The InChIKey is UFXVZRUZVMYKFA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H40N4O7/c1-18(30)21(29-22(31)17-35-16-15-34-14-12-26)7-5-6-13-27-23(32)19-8-10-20(11-9-19)28-24(33)36-25(2,3)4/h8-11,21H,5-7,12-17,26H2,1-4H3,(H,27,32)(H,28,33)(H,29,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 2.00, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(5S)-5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-oxoheptyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 90455586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).