tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate

C25H32N4O3S — CID 91885510

IUPACtert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1
InChIKeyKSORMZFPXQKUAB-FQEVSTJZSA-N
MW468.62 g/mol
LogP4.44
Rot. Bonds10

About tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate (PubChem CID 91885510) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate
PubChem CID91885510
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Nametert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1
InChIKeyKSORMZFPXQKUAB-FQEVSTJZSA-N
XLogP4.44
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate (CID 91885510) is tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate?
The InChIKey is KSORMZFPXQKUAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate has a molecular weight of 468.62 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 91885510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).