tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C26H42N6O7 — CID 138527740

IUPACtert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@@H](CC1C=CC=CC1)C(=O)NCC(=O)NCCCCCC(N)=O
InChIInChI=1S/C26H42N6O7/c1-26(2,3)39-25(38)31-16-22(35)29-17-23(36)32-19(14-18-10-6-4-7-11-18)24(37)30-15-21(34)28-13-9-5-8-12-20(27)33/h4,6-7,10,18-19H,5,8-9,11-17H2,1-3H3,(H2,27,33)(H,28,34)(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t18?,19-/m0/s1
InChIKeyVHCZWYQLSZVPDE-GGYWPGCISA-N
MW550.66 g/mol
LogP-0.09
Rot. Bonds16

About tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 138527740) has the molecular formula C26H42N6O7 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID138527740
Molecular FormulaC26H42N6O7
Molecular Weight550.66 g/mol
Exact Mass550.31
IUPAC Nametert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@@H](CC1C=CC=CC1)C(=O)NCC(=O)NCCCCCC(N)=O
InChIInChI=1S/C26H42N6O7/c1-26(2,3)39-25(38)31-16-22(35)29-17-23(36)32-19(14-18-10-6-4-7-11-18)24(37)30-15-21(34)28-13-9-5-8-12-20(27)33/h4,6-7,10,18-19H,5,8-9,11-17H2,1-3H3,(H2,27,33)(H,28,34)(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t18?,19-/m0/s1
InChIKeyVHCZWYQLSZVPDE-GGYWPGCISA-N
XLogP-0.09
TPSA197.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

6-[[2-[[3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-[[2-[[2-[6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]hexanamide
CID 135192569
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
CID 70403345
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
CID 143658864
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 138527740) is tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@@H](CC1C=CC=CC1)C(=O)NCC(=O)NCCCCCC(N)=O.
What is the InChIKey of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is VHCZWYQLSZVPDE-GGYWPGCISA-N. The full InChI is InChI=1S/C26H42N6O7/c1-26(2,3)39-25(38)31-16-22(35)29-17-23(36)32-19(14-18-10-6-4-7-11-18)24(37)30-15-21(34)28-13-9-5-8-12-20(27)33/h4,6-7,10,18-19H,5,8-9,11-17H2,1-3H3,(H2,27,33)(H,28,34)(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t18?,19-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of -0.09, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138527740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).