tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate

C30H32N6O2 — CID 91228232

IUPACtert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H32N6O2/c1-30(2,3)38-29(37)36-23(13-21-16-34-27-9-5-4-8-25(21)27)19-33-22-14-24(18-32-17-22)35-28-10-6-7-20-15-31-12-11-26(20)28/h4-12,14-18,23,33-35H,13,19H2,1-3H3,(H,36,37)/t23-/m0/s1
InChIKeyZJXBYKVMWQDFJO-QHCPKHFHSA-N
MW508.63 g/mol
LogP6.40
Rot. Bonds8

About tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate (PubChem CID 91228232) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate
PubChem CID91228232
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Nametert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H32N6O2/c1-30(2,3)38-29(37)36-23(13-21-16-34-27-9-5-4-8-25(21)27)19-33-22-14-24(18-32-17-22)35-28-10-6-7-20-15-31-12-11-26(20)28/h4-12,14-18,23,33-35H,13,19H2,1-3H3,(H,36,37)/t23-/m0/s1
InChIKeyZJXBYKVMWQDFJO-QHCPKHFHSA-N
XLogP6.40
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
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tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
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(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
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tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 143774862
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate (CID 91228232) is tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CNc1cncc(Nc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate?
The InChIKey is ZJXBYKVMWQDFJO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-30(2,3)38-29(37)36-23(13-21-16-34-27-9-5-4-8-25(21)27)19-33-22-14-24(18-32-17-22)35-28-10-6-7-20-15-31-12-11-26(20)28/h4-12,14-18,23,33-35H,13,19H2,1-3H3,(H,36,37)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate has a molecular weight of 508.63 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(isoquinolin-5-ylamino)-3-pyridinyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 91228232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).