tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate

C28H35FN4O3 — CID 142485571

IUPACtert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C1CC1
InChIInChI=1S/C28H35FN4O3/c1-28(2,3)36-27(35)32-21(5-4-14-30)16-31-26(34)25-24(18-6-7-18)22-13-10-19(15-23(22)33-25)17-8-11-20(29)12-9-17/h8-13,15,18,21,33H,4-7,14,16,30H2,1-3H3,(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyNTPNIPHCIVEZPR-NRFANRHFSA-N
MW494.61 g/mol
LogP5.21
Rot. Bonds9

About tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate (PubChem CID 142485571) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate
PubChem CID142485571
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C1CC1
InChIInChI=1S/C28H35FN4O3/c1-28(2,3)36-27(35)32-21(5-4-14-30)16-31-26(34)25-24(18-6-7-18)22-13-10-19(15-23(22)33-25)17-8-11-20(29)12-9-17/h8-13,15,18,21,33H,4-7,14,16,30H2,1-3H3,(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyNTPNIPHCIVEZPR-NRFANRHFSA-N
XLogP5.21
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate (CID 142485571) is tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate?
The InChIKey is NTPNIPHCIVEZPR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-28(2,3)36-27(35)32-21(5-4-14-30)16-31-26(34)25-24(18-6-7-18)22-13-10-19(15-23(22)33-25)17-8-11-20(29)12-9-17/h8-13,15,18,21,33H,4-7,14,16,30H2,1-3H3,(H,31,34)(H,32,35)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate has a molecular weight of 494.61 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 142485571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).