tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate

C34H39FN4O3 — CID 142426016

IUPACtert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCc1c(C(=O)NC[C@@H]2C[C@H](CNC(=O)OC(C)(C)C)CN2Cc2ccccc2)[nH]c2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C34H39FN4O3/c1-22-29-17-26(25-10-13-27(35)14-11-25)12-15-30(29)38-31(22)32(40)36-19-28-16-24(18-37-33(41)42-34(2,3)4)21-39(28)20-23-8-6-5-7-9-23/h5-15,17,24,28,38H,16,18-21H2,1-4H3,(H,36,40)(H,37,41)/t24-,28+/m1/s1
InChIKeyFNABJILHQOIAQU-YWEHKCAJSA-N
MW570.71 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 142426016) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID142426016
Molecular FormulaC34H39FN4O3
Molecular Weight570.71 g/mol
Exact Mass570.30
IUPAC Nametert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCc1c(C(=O)NC[C@@H]2C[C@H](CNC(=O)OC(C)(C)C)CN2Cc2ccccc2)[nH]c2ccc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C34H39FN4O3/c1-22-29-17-26(25-10-13-27(35)14-11-25)12-15-30(29)38-31(22)32(40)36-19-28-16-24(18-37-33(41)42-34(2,3)4)21-39(28)20-23-8-6-5-7-9-23/h5-15,17,24,28,38H,16,18-21H2,1-4H3,(H,36,40)(H,37,41)/t24-,28+/m1/s1
InChIKeyFNABJILHQOIAQU-YWEHKCAJSA-N
XLogP6.43
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 142426016) is tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is Cc1c(C(=O)NC[C@@H]2C[C@H](CNC(=O)OC(C)(C)C)CN2Cc2ccccc2)[nH]c2ccc(-c3ccc(F)cc3)cc12.
What is the InChIKey of tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is FNABJILHQOIAQU-YWEHKCAJSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-22-29-17-26(25-10-13-27(35)14-11-25)12-15-30(29)38-31(22)32(40)36-19-28-16-24(18-37-33(41)42-34(2,3)4)21-39(28)20-23-8-6-5-7-9-23/h5-15,17,24,28,38H,16,18-21H2,1-4H3,(H,36,40)(H,37,41)/t24-,28+/m1/s1.
What are the key properties of tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 570.71 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 142426016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).