tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate

C25H33N5O7 — CID 140857053

IUPACtert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H33N5O7/c1-25(2,3)37-24(36)27-13-5-4-12-26-14-19(32)28-16-9-6-8-15-20(16)23(35)30(22(15)34)17-10-7-11-18(31)29-21(17)33/h6,8-9,17,26H,4-5,7,10-14H2,1-3H3,(H,27,36)(H,28,32)(H,29,31,33)/t17-/m0/s1
InChIKeyPTOFAMGXTHLCMW-KRWDZBQOSA-N
MW515.57 g/mol
LogP1.31
Rot. Bonds9

About tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate (PubChem CID 140857053) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate
PubChem CID140857053
Molecular FormulaC25H33N5O7
Molecular Weight515.57 g/mol
Exact Mass515.24
IUPAC Nametert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H33N5O7/c1-25(2,3)37-24(36)27-13-5-4-12-26-14-19(32)28-16-9-6-8-15-20(16)23(35)30(22(15)34)17-10-7-11-18(31)29-21(17)33/h6,8-9,17,26H,4-5,7,10-14H2,1-3H3,(H,27,36)(H,28,32)(H,29,31,33)/t17-/m0/s1
InChIKeyPTOFAMGXTHLCMW-KRWDZBQOSA-N
XLogP1.31
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803
4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 163966525
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
tert-butyl N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbutoxy]-2-methylpropyl]carbamate
CID 170605946
4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(2-aminoethyl)carbamate;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(propylamino)isoindole-1,3-dione
CID 160601253
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-5-hydroxypentanamide
CID 155292111
N-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide;sulfane
CID 157200020
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-hydroxyhexanamide
CID 155292112
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutanoate
CID 10134792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate (CID 140857053) is tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate?
The InChIKey is PTOFAMGXTHLCMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33N5O7/c1-25(2,3)37-24(36)27-13-5-4-12-26-14-19(32)28-16-9-6-8-15-20(16)23(35)30(22(15)34)17-10-7-11-18(31)29-21(17)33/h6,8-9,17,26H,4-5,7,10-14H2,1-3H3,(H,27,36)(H,28,32)(H,29,31,33)/t17-/m0/s1.
What are the key properties of tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate has a molecular weight of 515.57 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]butyl]carbamate is sourced from PubChem (CID 140857053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).