(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine

C37H73FN6 — CID 126638808

IUPAC(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine
SMILESCC(C)N1C[C@H](F)[C@H](N)C1C(C)(C)CC1C[C@@](C)(N)C(C(C)(C)CC2[C@H]3C[C@@]3(N)C(C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C37H73FN6/c1-22(2)42-21-25(38)27(39)28(42)34(12,13)17-23-18-36(16,40)30(43(23)32(6,7)8)35(14,15)20-26-24-19-37(24,41)29(31(3,4)5)44(26)33(9,10)11/h22-30H,17-21,39-41H2,1-16H3/t23?,24-,25+,26?,27+,28?,29?,30?,36-,37+/m1/s1
InChIKeyPIMCZZZNQPMQDP-XJTJQBRISA-N
MW621.03 g/mol
LogP6.15
Rot. Bonds7

About (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine

(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine (PubChem CID 126638808) has the molecular formula C37H73FN6 and a molecular weight of 621.03 g/mol. Its IUPAC name is (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine.

Molecular Properties

Compound Name(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine
PubChem CID126638808
Molecular FormulaC37H73FN6
Molecular Weight621.03 g/mol
Exact Mass620.59
IUPAC Name(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine
SMILESCC(C)N1C[C@H](F)[C@H](N)C1C(C)(C)CC1C[C@@](C)(N)C(C(C)(C)CC2[C@H]3C[C@@]3(N)C(C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C37H73FN6/c1-22(2)42-21-25(38)27(39)28(42)34(12,13)17-23-18-36(16,40)30(43(23)32(6,7)8)35(14,15)20-26-24-19-37(24,41)29(31(3,4)5)44(26)33(9,10)11/h22-30H,17-21,39-41H2,1-16H3/t23?,24-,25+,26?,27+,28?,29?,30?,36-,37+/m1/s1
InChIKeyPIMCZZZNQPMQDP-XJTJQBRISA-N
XLogP6.15
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.03
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine?
The IUPAC name of (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine (CID 126638808) is (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine.
What is the SMILES notation for (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine?
The canonical SMILES for (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine is CC(C)N1C[C@H](F)[C@H](N)C1C(C)(C)CC1C[C@@](C)(N)C(C(C)(C)CC2[C@H]3C[C@@]3(N)C(C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine?
The InChIKey is PIMCZZZNQPMQDP-XJTJQBRISA-N. The full InChI is InChI=1S/C37H73FN6/c1-22(2)42-21-25(38)27(39)28(42)34(12,13)17-23-18-36(16,40)30(43(23)32(6,7)8)35(14,15)20-26-24-19-37(24,41)29(31(3,4)5)44(26)33(9,10)11/h22-30H,17-21,39-41H2,1-16H3/t23?,24-,25+,26?,27+,28?,29?,30?,36-,37+/m1/s1.
What are the key properties of (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine?
(1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine has a molecular weight of 621.03 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[2-[(3R)-3-amino-5-[2-[(3R,4S)-3-amino-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropyl]-1-tert-butyl-3-methylpyrrolidin-2-yl]-2-methylpropyl]-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine is sourced from PubChem (CID 126638808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).