tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate

C34H43N5O5 — CID 58001163

IUPACtert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(NC(=O)c2ccc(CN(CCN(C)C)C(=O)Nc3ccc4c(c3)CCC4)cc2)c1
InChIInChI=1S/C34H43N5O5/c1-34(2,3)44-33(42)37-29-17-16-28(43-6)21-30(29)36-31(40)25-12-10-23(11-13-25)22-39(19-18-38(4)5)32(41)35-27-15-14-24-8-7-9-26(24)20-27/h10-17,20-21H,7-9,18-19,22H2,1-6H3,(H,35,41)(H,36,40)(H,37,42)
InChIKeyDASVROSZXRHVHY-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.38
Rot. Bonds10

About tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate

tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate (PubChem CID 58001163) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate
PubChem CID58001163
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Nametert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(NC(=O)c2ccc(CN(CCN(C)C)C(=O)Nc3ccc4c(c3)CCC4)cc2)c1
InChIInChI=1S/C34H43N5O5/c1-34(2,3)44-33(42)37-29-17-16-28(43-6)21-30(29)36-31(40)25-12-10-23(11-13-25)22-39(19-18-38(4)5)32(41)35-27-15-14-24-8-7-9-26(24)20-27/h10-17,20-21H,7-9,18-19,22H2,1-6H3,(H,35,41)(H,36,40)(H,37,42)
InChIKeyDASVROSZXRHVHY-UHFFFAOYSA-N
XLogP6.38
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
N-(3-amino-2,3-dihydrothiophen-4-yl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 67963590
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000940
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate
CID 69026097
tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001188
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 3898001
N-(2,3-dihydro-1H-inden-5-yl)-4-(methoxymethyl)benzamide
CID 42466710
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate (CID 58001163) is tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)c(NC(=O)c2ccc(CN(CCN(C)C)C(=O)Nc3ccc4c(c3)CCC4)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate?
The InChIKey is DASVROSZXRHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-34(2,3)44-33(42)37-29-17-16-28(43-6)21-30(29)36-31(40)25-12-10-23(11-13-25)22-39(19-18-38(4)5)32(41)35-27-15-14-24-8-7-9-26(24)20-27/h10-17,20-21H,7-9,18-19,22H2,1-6H3,(H,35,41)(H,36,40)(H,37,42).
What are the key properties of tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate?
tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate has a molecular weight of 601.75 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 58001163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).