tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate

C33H49N7O5 — CID 123795218

IUPACtert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCCNNC(=O)c1ccc(N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C33H49N7O5/c1-9-35-36-31(43)25-14-15-28(24(4)18-25)38(22-30(42)37(8)39-19-26-12-10-11-13-27(26)20-39)21-29(41)34-16-17-40(23(2)3)32(44)45-33(5,6)7/h10-15,18,23,35H,9,16-17,19-22H2,1-8H3,(H,34,41)(H,36,43)
InChIKeyQFFVQFLQGPXAIP-UHFFFAOYSA-N
MW623.80 g/mol
LogP3.21
Rot. Bonds13

About tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 123795218) has the molecular formula C33H49N7O5 and a molecular weight of 623.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
PubChem CID123795218
Molecular FormulaC33H49N7O5
Molecular Weight623.80 g/mol
Exact Mass623.38
IUPAC Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCCNNC(=O)c1ccc(N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c(C)c1
InChIInChI=1S/C33H49N7O5/c1-9-35-36-31(43)25-14-15-28(24(4)18-25)38(22-30(42)37(8)39-19-26-12-10-11-13-27(26)20-39)21-29(41)34-16-17-40(23(2)3)32(44)45-33(5,6)7/h10-15,18,23,35H,9,16-17,19-22H2,1-8H3,(H,34,41)(H,36,43)
InChIKeyQFFVQFLQGPXAIP-UHFFFAOYSA-N
XLogP3.21
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate (CID 123795218) is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate is CCNNC(=O)c1ccc(N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is QFFVQFLQGPXAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O5/c1-9-35-36-31(43)25-14-15-28(24(4)18-25)38(22-30(42)37(8)39-19-26-12-10-11-13-27(26)20-39)21-29(41)34-16-17-40(23(2)3)32(44)45-33(5,6)7/h10-15,18,23,35H,9,16-17,19-22H2,1-8H3,(H,34,41)(H,36,43).
What are the key properties of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 623.80 g/mol, XLogP of 3.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(ethylaminocarbamoyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 123795218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).